(3S,4R)-1-cyclopentyl-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 348911
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCCC1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C1CCCC1
• InChI: InChI=1S/C17H23NO2/c1-12-6-2-5-9-14(12)15-10-18(11-16(15)17(19)20)13-7-3-4-8-13/h2,5-6,9,13,15-16H,3-4,7-8,10-11H2,1H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: PIUOQAVHIDUDMH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-cyclopentyl-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-cyclopentyl-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-cyclopentyl-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8286865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6032429
• LogD (pH = 7.4): 0.6105059
• Log P: 0.6105018
• 摩尔折射率: 79.636 cm^3
• 极化性: 31.086454 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.27
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3