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Analogs

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Popular Name: 12-methyl-3-(quinoline-8-carbonyl)-3,8,12-triazaspiro[5.6]dodecan-7-one 12-methyl-3-(quinoline-8-carbony…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.59 5.79 -49.01 2 6 1 67 353.446 1 ↓
Hi High (pH 8-9.5) 0.59 4.1 -17.87 1 6 0 66 352.438 1 ↓

Analogs

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Popular Name: 12-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,8,12-triazaspiro[5.6]dodecan-7-one 12-methyl-3-[[2-(pyrazol-1-ylmet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 7.27 -36.26 2 6 1 55 368.505 4 ↓
Hi High (pH 8-9.5) 1.47 5.31 -12.3 1 6 0 53 367.497 4 ↓

Analogs

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Popular Name: N-[2-(12-methyl-7-oxo-3,8,12-triazaspiro[5.6]dodecan-3-yl)-2-oxo-ethyl]benzamide N-[2-(12-methyl-7-oxo-3,8,12-tri…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.21 4.01 -49.89 3 7 1 83 359.45 3 ↓
Hi High (pH 8-9.5) 0.21 2.38 -14.45 2 7 0 82 358.442 3 ↓

Analogs

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Popular Name: 3-[(6-chloro-2-fluoro-3-methyl-phenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one 3-[(6-chloro-2-fluoro-3-methyl-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 5.82 -41.33 2 4 1 37 354.877 2 ↓
Mid Mid (pH 6-8) 2.62 6.15 -30.29 2 4 1 37 354.877 2 ↓
Mid Mid (pH 6-8) 2.62 3.91 -8.99 1 4 0 36 353.869 2 ↓

Analogs

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Popular Name: 3-(2-ethoxypyridine-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one 3-(2-ethoxypyridine-3-carbonyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.12 3.54 -47.7 2 7 1 76 347.439 3 ↓
Hi High (pH 8-9.5) 0.12 1.78 -14.21 1 7 0 75 346.431 3 ↓

Analogs

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Popular Name: N-(3-fluorophenyl)-2-(12-methyl-7-oxo-3,8,12-triazaspiro[5.6]dodecan-3-yl)-2-oxo-acetamide N-(3-fluorophenyl)-2-(12-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.34 3.76 -45.71 3 7 1 83 363.413 2 ↓
Hi High (pH 8-9.5) 0.34 2.08 -11.7 2 7 0 82 362.405 2 ↓

Analogs

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Popular Name: 3-(2-imidazo[2,1-b]thiazol-6-ylacetyl)-12-methyl-3,8,12-triazaspiro[5.6]dodecan-7-one 3-(2-imidazo[2,1-b]thiazol-6-yla…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.53 6.1 -58.2 2 7 1 71 362.479 2 ↓
Hi High (pH 8-9.5) 0.53 4.48 -25.22 1 7 0 70 361.471 2 ↓

Analogs

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Popular Name: 3-[(2R)-2-methoxy-2-phenyl-acetyl]-12-methyl-3,8,12-triazaspiro[5.6]dodecan-7-one 3-[(2R)-2-methoxy-2-phenyl-acety…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.96 6.03 -53.57 2 6 1 63 346.451 3 ↓
Hi High (pH 8-9.5) 0.96 4.41 -17.75 1 6 0 62 345.443 3 ↓

Analogs

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Popular Name: 3-[(2S)-2-methoxy-2-phenyl-acetyl]-12-methyl-3,8,12-triazaspiro[5.6]dodecan-7-one 3-[(2S)-2-methoxy-2-phenyl-acety…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.96 6.09 -49.66 2 6 1 63 346.451 3 ↓
Hi High (pH 8-9.5) 0.96 4.39 -13.25 1 6 0 62 345.443 3 ↓

Analogs

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Popular Name: 12-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]-3,8,12-triazaspiro[5.6]dodecan-7-one 12-methyl-3-[(2,4,6-trimethoxyph…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 3.66 -33.18 2 7 1 64 378.493 5 ↓
Hi High (pH 8-9.5) 1.50 1.36 -12.58 1 7 0 63 377.485 5 ↓

Analogs

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Popular Name: 7-methyl-3-[[1-(o-tolyl)pyrrol-2-yl]methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one 7-methyl-3-[[1-(o-tolyl)pyrrol-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 8.15 -41.58 2 5 1 42 367.517 3 ↓
Mid Mid (pH 6-8) 2.58 6.23 -8.52 1 5 0 41 366.509 3 ↓
Mid Mid (pH 6-8) 2.58 8.4 -31.34 2 5 1 42 367.517 3 ↓

Analogs

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Popular Name: 3-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one 3-(5-acetyl-2,4-dimethyl-1H-pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.21 4.95 -48.51 3 7 1 87 361.466 2 ↓
Hi High (pH 8-9.5) 0.21 3.16 -15.71 2 7 0 86 360.458 2 ↓

Analogs

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Popular Name: 2,2-dimethylpropyl 2,2-dimethylpropyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 5.27 -46.35 2 6 1 63 312.434 3 ↓
Hi High (pH 8-9.5) 1.85 3.5 -11.01 1 6 0 62 311.426 3 ↓

Analogs

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Popular Name: 12-methyl-3-(2-quinolylmethyl)-3,8,12-triazaspiro[5.6]dodecan-7-one 12-methyl-3-(2-quinolylmethyl)-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 6.19 -42.65 2 5 1 50 339.463 2 ↓
Hi High (pH 8-9.5) 1.54 3.87 -15 1 5 0 48 338.455 2 ↓
Mid Mid (pH 6-8) 1.54 5.55 -44.76 2 5 1 50 339.463 2 ↓

Analogs

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Popular Name: 3-(2-ethylbenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one 3-(2-ethylbenzoyl)-7-methyl-3,7,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 6.56 -44.41 2 5 1 54 330.452 2 ↓
Hi High (pH 8-9.5) 1.50 4.73 -10.59 1 5 0 53 329.444 2 ↓

Analogs

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Popular Name: 7-methyl-3-[4-methyl-2-(methylamino)thiazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one 7-methyl-3-[4-methyl-2-(methylam…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.48 3.08 -47.41 3 7 1 79 352.484 2 ↓
Hi High (pH 8-9.5) 0.48 1.28 -12.95 2 7 0 78 351.476 2 ↓

Analogs

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Popular Name: 12-methyl-3-(5-phenylpentanoyl)-3,8,12-triazaspiro[5.6]dodecan-7-one 12-methyl-3-(5-phenylpentanoyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 8.63 -46.79 2 5 1 54 358.506 5 ↓
Hi High (pH 8-9.5) 2.49 6.93 -11.31 1 5 0 53 357.498 5 ↓

Analogs

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Popular Name: 3-[(3-acetyl-2,4,6-trimethyl-phenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one 3-[(3-acetyl-2,4,6-trimethyl-phe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 7.03 -43.07 2 5 1 54 372.533 3 ↓
Hi High (pH 8-9.5) 2.50 4.84 -11.02 1 5 0 53 371.525 3 ↓

Analogs

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Popular Name: 3-(1H-indole-2-carbonyl)-12-methyl-3,8,12-triazaspiro[5.6]dodecan-7-one 3-(1H-indole-2-carbonyl)-12-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.57 5.69 -46.6 3 6 1 70 341.435 1 ↓
Hi High (pH 8-9.5) 1.57 4 -11.1 2 6 0 68 340.427 1 ↓

Analogs

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Popular Name: 3-(1,3-benzodioxole-5-carbonyl)-12-methyl-3,8,12-triazaspiro[5.6]dodecan-7-one 3-(1,3-benzodioxole-5-carbonyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.52 3.89 -48.02 2 7 1 72 346.407 1 ↓
Hi High (pH 8-9.5) 0.52 2.27 -12.34 1 7 0 71 345.399 1 ↓

Analogs

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Popular Name: 3-[1-(2,3-dimethylphenyl)-4-piperidyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one 3-[1-(2,3-dimethylphenyl)-4-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 8.67 -39.6 2 5 1 40 385.576 2 ↓
Hi High (pH 8-9.5) 2.99 6.29 -7.93 1 5 0 39 384.568 2 ↓
Lo Low (pH 4.5-6) 2.99 8.79 -105.62 3 5 2 41 386.584 2 ↓

Analogs

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Popular Name: 7-methyl-3-[2-(methylamino)pyridine-3-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one 7-methyl-3-[2-(methylamino)pyrid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.46 3.58 -48.49 3 7 1 79 332.428 2 ↓
Hi High (pH 8-9.5) -0.46 1.79 -14.31 2 7 0 78 331.42 2 ↓

Analogs

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Popular Name: 7-methyl-3-[(2R)-2-phenylpropyl]-3,7,11-triazaspiro[5.6]dodecan-12-one 7-methyl-3-[(2R)-2-phenylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 6.53 -39.93 2 4 1 37 316.469 3 ↓
Hi High (pH 8-9.5) 2.67 4.57 -8.4 1 4 0 36 315.461 3 ↓

Analogs

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Popular Name: 7-methyl-3-[(2S)-2-phenylpropyl]-3,7,11-triazaspiro[5.6]dodecan-12-one 7-methyl-3-[(2S)-2-phenylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 6.5 -39.43 2 4 1 37 316.469 3 ↓
Hi High (pH 8-9.5) 2.67 4.56 -8.24 1 4 0 36 315.461 3 ↓

Analogs

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)acetyl]-12-methyl-3,8,12-triazaspiro[5.6]dodecan-7-one 3-[2-(3,4-dimethoxyphenyl)acetyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.84 5.45 -52.79 2 7 1 72 376.477 4 ↓
Hi High (pH 8-9.5) 0.84 3.76 -15.83 1 7 0 71 375.469 4 ↓

Analogs

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Popular Name: 3-(3-methoxy-2-methyl-benzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one 3-(3-methoxy-2-methyl-benzoyl)-7…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.04 5.22 -45.47 2 6 1 63 346.451 2 ↓
Hi High (pH 8-9.5) 1.04 3.41 -11.78 1 6 0 62 345.443 2 ↓

Analogs

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Popular Name: 3-(1H-indol-2-ylmethyl)-12-methyl-3,8,12-triazaspiro[5.6]dodecan-7-one 3-(1H-indol-2-ylmethyl)-12-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 5 -42.74 3 5 1 53 327.452 2 ↓
Mid Mid (pH 6-8) 1.93 3.18 -8.93 2 5 0 51 326.444 2 ↓
Mid Mid (pH 6-8) 1.93 5.44 -40.18 3 5 1 53 327.452 2 ↓

Analogs

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Popular Name: 3-(2-ethyl-5-isopropyl-pyrazole-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one 3-(2-ethyl-5-isopropyl-pyrazole-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 5.69 -48.73 2 7 1 72 362.498 3 ↓
Hi High (pH 8-9.5) 1.45 3.91 -12.84 1 7 0 70 361.49 3 ↓

Analogs

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Popular Name: 3-[(1S,4S)-3,3-dimethyl-2-methylene-norbornane-1-carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-1 3-[(1S,4S)-3,3-dimethyl-2-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 6.87 -47.04 2 5 1 54 360.522 1 ↓
Hi High (pH 8-9.5) 2.11 5.1 -10.8 1 5 0 53 359.514 1 ↓

Analogs

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Popular Name: 7-methyl-12-oxo-N-propyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide 7-methyl-12-oxo-N-propyl-3,7,11-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.15 3 -49.75 3 6 1 66 283.396 2 ↓
Hi High (pH 8-9.5) 1.15 1.2 -14.8 2 6 0 65 282.388 2 ↓

Analogs

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Popular Name: 3-(dibenzofuran-4-ylmethyl)-12-methyl-3,8,12-triazaspiro[5.6]dodecan-7-one 3-(dibenzofuran-4-ylmethyl)-12-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 7.92 -37.46 2 5 1 50 378.496 2 ↓
Hi High (pH 8-9.5) 3.05 5.68 -12.53 1 5 0 49 377.488 2 ↓

Analogs

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Popular Name: 3-(1H-benzimidazole-5-carbonyl)-12-methyl-3,8,12-triazaspiro[5.6]dodecan-7-one 3-(1H-benzimidazole-5-carbonyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.10 4.86 -50.68 3 7 1 83 342.423 1 ↓
Hi High (pH 8-9.5) 0.10 3.19 -16.84 2 7 0 81 341.415 1 ↓
Lo Low (pH 4.5-6) 0.10 5.35 -92.13 4 7 2 84 343.431 1 ↓

Analogs

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Popular Name: N-(6-chloro-3-pyridyl)-12-methyl-7-oxo-3,8,12-triazaspiro[5.6]dodecane-3-carboxamide N-(6-chloro-3-pyridyl)-12-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 3.69 -55.38 3 7 1 79 352.846 1 ↓
Hi High (pH 8-9.5) 1.37 2.05 -18 2 7 0 78 351.838 1 ↓

Analogs

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Popular Name: 7-methyl-3-(4-methylpyridine-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one 7-methyl-3-(4-methylpyridine-3-c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.23 4.02 -45.65 2 6 1 67 317.413 1 ↓
Hi High (pH 8-9.5) -0.23 2.23 -11.28 1 6 0 66 316.405 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methyl-3-[(1-propylimidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one 7-methyl-3-[(1-propylimidazol-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.51 5.79 -80.02 3 6 2 56 321.469 4 ↓
Hi High (pH 8-9.5) 0.51 2.87 -10.28 1 6 0 53 319.453 4 ↓
Mid Mid (pH 6-8) 0.51 4.06 -30.88 2 6 1 55 320.461 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 12-methyl-3-(2-phenylsulfanylacetyl)-3,8,12-triazaspiro[5.6]dodecan-7-one 12-methyl-3-(2-phenylsulfanylace…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 6.77 -49.19 2 5 1 54 348.492 3 ↓

Parameters Provided:

ring.id = 521201
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 521201 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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