(1R,3S)-3-[(2-phenylethyl)(pyridin-2-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 325945
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N(Cc1ncccc1)CCc1ccccc1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-20(17-9-10-18(14-17)21(25)26)23(15-19-8-4-5-12-22-19)13-11-16-6-2-1-3-7-16/h1-8,12,17-18H,9-11,13-15H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: AWYYEOODRPOEOE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[(2-phenylethyl)(pyridin-2-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-[(2-phenylethyl)(pyridin-2-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[(2-phenylethyl)(pyridin-2-ylmethyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7601426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3932203
• LogD (pH = 7.4): -0.24321052
• Log P: 2.2666547
• 摩尔折射率: 98.4015 cm^3
• 极化性: 38.426266 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.13
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 7