(3S,4S)-4-cyclopropyl-1-[(2-phenylethyl)carbamoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 322231
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)NCCc1ccccc1
• InChI: InChI=1S/C17H22N2O3/c20-16(21)15-11-19(10-14(15)13-6-7-13)17(22)18-9-8-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,22)(H,20,21)/t14-,15+/m0/s1
• InChIKey: AHFOYDMKNYIVEO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.307846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52040803
• LogD (pH = 7.4): -1.2196555
• Log P: 1.7376127
• 摩尔折射率: 82.6462 cm^3
• 极化性: 31.997135 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.5
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5