(3S,4S)-4-cyclopropyl-1-{[(2-methylphenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 826767
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)NCc2c(C)cccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)NCc1ccccc1C
• InChI: InChI=1S/C17H22N2O3/c1-11-4-2-3-5-13(11)8-18-17(22)19-9-14(12-6-7-12)15(10-19)16(20)21/h2-5,12,14-15H,6-10H2,1H3,(H,18,22)(H,20,21)/t14-,15+/m0/s1
• InChIKey: LIHYFQVOTDJMGS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[(2-methylphenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[(2-methylphenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[(2-methylbenzyl)amino]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.221095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.66363037
• LogD (pH = 7.4): -1.0566204
• Log P: 1.962373
• 摩尔折射率: 82.9324 cm^3
• 极化性: 31.91975 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.26
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4