(3R,4R)-3-cyclopropyl-4-methyl-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 818322
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C19H26N2O2/c1-14-12-21(13-19(14,23)15-8-9-15)18(22)16-6-2-3-7-17(16)20-10-4-5-11-20/h2-3,6-7,14-15,23H,4-5,8-13H2,1H3/t14-,19+/m1/s1
• InChIKey: PCJOSLAYBBHKQI-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[2-(1-pyrrolidinyl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2263725
• LogD (pH = 7.4): 2.2268429
• Log P: 2.226849
• 摩尔折射率: 92.0063 cm^3
• 极化性: 34.83084 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3