(3R,4R)-N-[(4-chlorophenyl)methyl]-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide

• ChemBase编号: 349288
• 分子式: C14H19ClN2O2
• 平均质量: 282.76586
• 单一同位素质量: 282.11350554
• SMILES: N1(C(=O)NCc2ccc(Cl)cc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C14H19ClN2O2/c1-10-8-17(9-14(10,2)19)13(18)16-7-11-3-5-12(15)6-4-11/h3-6,10,19H,7-9H2,1-2H3,(H,16,18)/t10-,14+/m1/s1
• InChIKey: AZQROHDIQSQNHQ-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-[(4-chlorophenyl)methyl]-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-[(4-chlorophenyl)methyl]-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-(4-chlorobenzyl)-3-hydroxy-3,4-dimethyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.074708
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6537122
• LogD (pH = 7.4): 1.6537122
• Log P: 1.6537122
• 摩尔折射率: 75.1636 cm^3
• 极化性: 29.178879 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.76
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2