(3R,4R)-1-(4-chlorobenzoyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 733508
• 分子式: C15H18ClNO2
• 平均质量: 279.76192
• 单一同位素质量: 279.1026065
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C15H18ClNO2/c1-10-8-17(9-15(10,19)12-4-5-12)14(18)11-2-6-13(16)7-3-11/h2-3,6-7,10,12,19H,4-5,8-9H2,1H3/t10-,15+/m1/s1
• InChIKey: PEDVSIONUDJGLU-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-chlorobenzoyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-chlorobenzoyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(4-chlorobenzoyl)-3-cyclopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3170521
• LogD (pH = 7.4): 2.3170521
• Log P: 2.3170524
• 摩尔折射率: 74.8415 cm^3
• 极化性: 28.941008 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: 1.47
• LOG S: -2.5
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2