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

• ChemBase编号: 711366
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyridin-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(2-oxopyridin-1(2H)-yl)acetyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.359532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21554834
• LogD (pH = 7.4): -0.21554829
• Log P: -0.21554828
• 摩尔折射率: 101.577 cm^3
• 极化性: 38.494278 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.31
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5