(2S,4R)-4-(4-chlorobenzamido)-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 668045
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccc(cc2)Cl)C1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O4/c1-2-19-17(25)14-9-13(10-21(14)15(23)7-8-22)20-16(24)11-3-5-12(18)6-4-11/h3-6,13-14,22H,2,7-10H2,1H3,(H,19,25)(H,20,24)/t13-,14+/m1/s1
• InChIKey: WAUWVQSMJHCXBE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-chlorobenzamido)-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-chlorobenzamido)-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-chlorobenzoyl)amino]-N-ethyl-1-(3-hydroxypropanoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.48242
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.27140695
• LogD (pH = 7.4): -0.27140677
• Log P: -0.27140674
• 摩尔折射率: 93.3938 cm^3
• 极化性: 35.86615 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.28
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6