(1R,3S)-3-({2-[ethyl(3-methylphenyl)amino]ethyl}carbamoyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 613880
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)[C@H]1CC[C@H](C1)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-3-20(16-6-4-5-13(2)11-16)10-9-19-17(21)14-7-8-15(12-14)18(22)23/h4-6,11,14-15H,3,7-10,12H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+/m0/s1
• InChIKey: SFAKIVRAJYBDFI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.159251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4307208
• LogD (pH = 7.4): -0.15049031
• Log P: 1.6785579
• 摩尔折射率: 90.5111 cm^3
• 极化性: 34.486816 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.43
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7