(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 680522
• 分子式: C16H20ClNO2
• 平均质量: 293.7885
• 单一同位素质量: 293.11825657
• SMILES: C1(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H20ClNO2/c1-11-9-18(10-15(11,2)20)14(19)16(7-8-16)12-3-5-13(17)6-4-12/h3-6,11,20H,7-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: JXNIFKPLROEXBA-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.508723
• LogD (pH = 7.4): 2.508723
• Log P: 2.508723
• 摩尔折射率: 78.9728 cm^3
• 极化性: 30.982393 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 2.21
• LOG S: -3.23
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2