(1R,3S)-3-(2-phenylpyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 432636
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: N1(C(=O)[C@@H]2C[C@H](C(=O)O)CC2)C(c2ccccc2)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N1CCCC1c1ccccc1
• InChI: InChI=1S/C17H21NO3/c19-16(13-8-9-14(11-13)17(20)21)18-10-4-7-15(18)12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2,(H,20,21)/t13-,14+,15?/m0/s1
• InChIKey: KEDPJXVQIVWRPY-SNTRVMSOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(2-phenylpyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-(2-phenylpyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-[(2-phenylpyrrolidin-1-yl)carbonyl]cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.374058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3432039
• LogD (pH = 7.4): -0.40908986
• Log P: 2.4987795
• 摩尔折射率: 78.9242 cm^3
• 极化性: 30.84929 Å^3
• 极化表面积: 57.61 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: 1.92
• LOG S: -2.94
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3