(2S,4S)-4-(5-chloro-2-hydroxybenzamido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 369530
• 分子式: C17H24ClN3O4
• 平均质量: 369.84316
• 单一同位素质量: 369.14553394
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCOC)C(=O)NCC)c(ccc(c1)Cl)O
• Canonical SMILES: COCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C17H24ClN3O4/c1-3-19-17(24)14-9-12(10-21(14)6-7-25-2)20-16(23)13-8-11(18)4-5-15(13)22/h4-5,8,12,14,22H,3,6-7,9-10H2,1-2H3,(H,19,24)(H,20,23)/t12-,14-/m0/s1
• InChIKey: WSRJFGFTHYAEOE-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(5-chloro-2-hydroxybenzamido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(5-chloro-2-hydroxybenzamido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(5-chloro-2-hydroxybenzoyl)amino]-N-ethyl-1-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 7.6917834
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.32529205
• LogD (pH = 7.4): 1.1414733
• Log P: 1.1745278
• 摩尔折射率: 95.7454 cm^3
• 极化性: 36.825108 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.52
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7