N-[(3S,4R)-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 401660
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[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)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C21H25N3O4/c1-12-9-13(2)22-20(26)19(12)21(27)24-10-17(18(11-24)23-14(3)25)15-5-7-16(28-4)8-6-15/h5-9,17-18H,10-11H2,1-4H3,(H,22,26)(H,23,25)/t17-,18+/m0/s1
• InChIKey: SMWSZRYDAWFZJL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.033925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11546791
• LogD (pH = 7.4): 0.115380034
• Log P: 0.11546942
• 摩尔折射率: 106.7711 cm^3
• 极化性: 40.33061 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.59
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4