N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 711366
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C20H23N3O4/c1-14(24)21-18-12-23(20(26)13-22-10-4-3-5-19(22)25)11-17(18)15-6-8-16(27-2)9-7-15/h3-10,17-18H,11-13H2,1-2H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: IAYHUQPRLJTQBW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyridin-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(2-oxopyridin-1(2H)-yl)acetyl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21554834
• LogD (pH = 7.4): -0.21554829
• Log P: -0.21554828
• Molar Refractivity: 101.577 cm^3
• Polarizability: 38.494278 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.31
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5