N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 400786
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-14-5-7-17(8-6-14)18-12-23(13-19(18)22-15(2)24)20(25)10-16-4-3-9-21-11-16/h3-9,11,18-19H,10,12-13H2,1-2H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: RGORXUGICGRQIK-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(pyridin-3-ylacetyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.495037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0493107
• LogD (pH = 7.4): 1.129198
• Log P: 1.1303447
• Molar Refractivity: 96.3371 cm^3
• Polarizability: 37.203594 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -1.63
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4