N-[(3S,4R)-1-(3-chloro-4-hydroxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 773676
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)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)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H21ClN2O4/c1-12(24)22-18-11-23(20(26)14-5-8-19(25)17(21)9-14)10-16(18)13-3-6-15(27-2)7-4-13/h3-9,16,18,25H,10-11H2,1-2H3,(H,22,24)/t16-,18+/m0/s1
• InChIKey: YCCPTYFIXPCXBV-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-chloro-4-hydroxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3-chloro-4-hydroxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3-chloro-4-hydroxybenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 6.954166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9823536
• LogD (pH = 7.4): 1.4275033
• Log P: 1.9972385
• 摩尔折射率: 102.6503 cm^3
• 极化性: 39.334923 Å^3
• 极化表面积: 78.87 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: 1.83
• LOG S: -3.02
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4