N-[(3S,4R)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 587127
• 分子式: C19H20ClN3O4
• 平均质量: 389.8328
• 单一同位素质量: 389.11423382
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C19H20ClN3O4/c1-11(24)22-17-10-23(19(26)13-7-16(20)18(25)21-8-13)9-15(17)12-3-5-14(27-2)6-4-12/h3-8,15,17H,9-10H2,1-2H3,(H,21,25)(H,22,24)/t15-,17+/m0/s1
• InChIKey: YHSGPUCPOCCPGY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.242661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17856152
• LogD (pH = 7.4): 0.17314805
• Log P: 0.17863187
• 摩尔折射率: 101.3862 cm^3
• 极化性: 38.54418 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: -0.29
• LOG S: -3.1
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4