(2S,4S)-N-[2-(2-chlorophenyl)ethyl]-1-methyl-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 833164
• 分子式: C19H22ClN3O2S
• 平均质量: 391.91488
• 单一同位素质量: 391.11212564
• SMILES: N1([C@H](C(=O)NCCc2c(Cl)cccc2)C[C@H](NC(=O)c2sccc2)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1Cl)NC(=O)c1cccs1
• InChI: InChI=1S/C19H22ClN3O2S/c1-23-12-14(22-19(25)17-7-4-10-26-17)11-16(23)18(24)21-9-8-13-5-2-3-6-15(13)20/h2-7,10,14,16H,8-9,11-12H2,1H3,(H,21,24)(H,22,25)/t14-,16-/m0/s1
• InChIKey: QGYWKIRBHUFSPC-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2-chlorophenyl)ethyl]-1-methyl-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2-chlorophenyl)ethyl]-1-methyl-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-[2-(2-chlorophenyl)ethyl]-1-methyl-4-[(2-thienylcarbonyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.057934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8465569
• LogD (pH = 7.4): 2.6226518
• Log P: 2.651142
• 摩尔折射率: 104.2299 cm^3
• 极化性: 40.060684 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.8
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6