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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

1533922
1533922

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Popular Name: 3-[(2R,4R)-4-hydroxy-1-piperonyloyl-prolyl]oxypropyl-dimethyl-ammonium 3-[(2R,4R)-4-hydroxy-1-piperonyl…

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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) 0.43 -1.5 -47.9 2 8 1 89 365.406 7 ↓

Analogs

1533922
1533922

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Popular Name: 3-[(2S,4R)-4-hydroxy-1-piperonyloyl-prolyl]oxypropyl-dimethyl-ammonium 3-[(2S,4R)-4-hydroxy-1-piperonyl…

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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) 0.43 -1.55 -52.88 2 8 1 89 365.406 7 ↓

Analogs

1533922
1533922

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Popular Name: 3-[(2S,4S)-4-hydroxy-1-piperonyloyl-prolyl]oxypropyl-dimethyl-ammonium 3-[(2S,4S)-4-hydroxy-1-piperonyl…

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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) 0.43 4.85 -46.47 2 8 1 90 365.406 7 ↓

Analogs

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Popular Name: (3S)-1-(1,3-benzodioxole-5-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(1,3-benzodioxole-5-carbo…

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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) 0.79 5.19 -50.82 0 6 -1 79 276.268 2 ↓

Analogs

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Popular Name: (3R)-1-(1,3-benzodioxole-5-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(1,3-benzodioxole-5-carbo…

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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) 0.79 5.28 -49.09 0 6 -1 79 276.268 2 ↓

Analogs

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Popular Name: (3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(7-chloro-1,3-benzodioxol…

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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) 1.39 5.7 -50.24 0 6 -1 79 310.713 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(7-chloro-1,3-benzodioxol…

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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) 1.39 5.8 -47.53 0 6 -1 79 310.713 2 ↓

Analogs

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Popular Name: (3S)-1-(1,3-benzodioxole-5-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(1,3-benzodioxole-5-carbo…

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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) 1.12 5.73 -45.01 0 6 -1 79 290.295 3 ↓

Analogs

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Popular Name: (3R)-1-(1,3-benzodioxole-5-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(1,3-benzodioxole-5-carbo…

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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) 1.12 5.78 -48.43 0 6 -1 79 290.295 3 ↓

Analogs

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Popular Name: methyl 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) 0.12 4.68 -24.23 1 8 0 94 348.355 6 ↓

Analogs

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Popular Name: methyl 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) 0.12 5.47 -24.54 1 8 0 94 348.355 6 ↓

Analogs

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Popular Name: (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-ethyl-N-(2-methylallyl)pyrrolidine-2-carboxamide (2S)-1-(1,3-benzodioxole-5-carbo…

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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) 2.10 7.41 -17.5 0 6 0 59 344.411 5 ↓

Analogs

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Popular Name: (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-ethyl-N-(2-methylallyl)pyrrolidine-2-carboxamide (2R)-1-(1,3-benzodioxole-5-carbo…

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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) 2.10 7.24 -16.1 0 6 0 59 344.411 5 ↓

Analogs

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Popular Name: (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-isopentyl-pyrrolidine-2-carboxamide (2S)-1-(1,3-benzodioxole-5-carbo…

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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) 1.94 5.96 -17.38 1 6 0 68 332.4 5 ↓

Analogs

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Popular Name: (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-isopentyl-pyrrolidine-2-carboxamide (2R)-1-(1,3-benzodioxole-5-carbo…

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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) 1.94 6.76 -17.63 1 6 0 68 332.4 5 ↓

Analogs

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Popular Name: (2S)-1-(1,3-benzodioxole-5-carbonyl)-N-methylsulfonyl-pyrrolidine-2-carboxamide (2S)-1-(1,3-benzodioxole-5-carbo…

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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) -0.15 -0.33 -65.2 0 8 -1 108 339.349 3 ↓
Lo Low (pH 4.5-6) -0.34 1.44 -21.02 1 8 0 102 340.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-methylsulfonyl-pyrrolidine-2-carboxamide (2R)-1-(1,3-benzodioxole-5-carbo…

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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) -0.15 -0.36 -66.36 0 8 -1 108 339.349 3 ↓
Lo Low (pH 4.5-6) -0.34 1.96 -25.33 1 8 0 102 340.357 3 ↓

Analogs

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Popular Name: (2S,4S)-4-amino-1-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-pyrrolidine-2-carboxamide (2S,4S)-4-amino-1-(1,3-benzodiox…

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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 3.56 -69.24 3 7 1 87 334.396 4 ↓
Hi High (pH 8-9.5) -0.12 3.28 -16.33 2 7 0 85 333.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-amino-1-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-pyrrolidine-2-carboxamide (2S,4R)-4-amino-1-(1,3-benzodiox…

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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 3.57 -78.05 3 7 1 87 334.396 4 ↓
Hi High (pH 8-9.5) -0.12 3.27 -19.32 2 7 0 85 333.388 4 ↓

Analogs

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Popular Name: 2-[(2R)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(1,3-benzodioxole-5-ca…

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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) 0.70 6.76 -70.82 0 6 -1 79 276.268 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(1,3-benzodioxole-5-ca…

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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) 0.70 6.83 -71.22 0 6 -1 79 276.268 3 ↓

Analogs

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Popular Name: 2-[(2R)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(7-chloro-1,3-benzodio…

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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) 1.31 7.29 -65.19 0 6 -1 79 310.713 3 ↓

Analogs

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Popular Name: 2-[(2S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(7-chloro-1,3-benzodio…

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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) 1.31 7.35 -65.36 0 6 -1 79 310.713 3 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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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 = 245543 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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