(3S,4R)-1-(ethylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 403113
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(C(=O)NCC)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CCNC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H18N2O3/c1-2-15-14(19)16-8-11(12(9-16)13(17)18)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,15,19)(H,17,18)/t11-,12+/m0/s1
• InChIKey: QJUXDBRKWCEHSN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(ethylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(ethylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(ethylamino)carbonyl]-4-phenyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4770675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11371103
• LogD (pH = 7.4): -1.8802041
• Log P: 0.94722855
• 摩尔折射率: 70.7748 cm^3
• 极化性: 27.209808 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3