(3R,4R)-3,4-dimethyl-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidin-3-ol

• ChemBase编号: 629616
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: C1(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C17H23NO2/c1-12-4-6-14(7-5-12)17(8-9-17)15(19)18-10-13(2)16(3,20)11-18/h4-7,13,20H,8-11H2,1-3H3/t13-,16+/m1/s1
• InChIKey: OUVPMYUQNTUBIN-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-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): 2.4180996
• LogD (pH = 7.4): 2.4180996
• Log P: 2.4180999
• 摩尔折射率: 79.2092 cm^3
• 极化性: 30.87434 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: 2.07
• LOG S: -2.96
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2