(3S,4S)-4-cyclopropyl-1-{[(4-methoxyphenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 534768
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-23-13-6-2-11(3-7-13)8-18-17(22)19-9-14(12-4-5-12)15(10-19)16(20)21/h2-3,6-7,12,14-15H,4-5,8-10H2,1H3,(H,18,22)(H,20,21)/t14-,15+/m0/s1
• InChIKey: LBNNLRWHKLDVBI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[(4-methoxyphenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[(4-methoxyphenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[(4-methoxybenzyl)amino]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.219767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.008716485
• LogD (pH = 7.4): -1.72863
• Log P: 1.2912803
• 摩尔折射率: 84.3544 cm^3
• 极化性: 32.697453 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.9
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5