(2S,4S)-4-(4-chlorobenzamido)-N,1-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 636347
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: C(=O)([C@H]1N(C[C@@H](NC(=O)c2ccc(cc2)Cl)C1)C)N(Cc1nocc1)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)N(Cc1ccon1)C
• InChI: InChI=1S/C18H21ClN4O3/c1-22-11-15(20-17(24)12-3-5-13(19)6-4-12)9-16(22)18(25)23(2)10-14-7-8-26-21-14/h3-8,15-16H,9-11H2,1-2H3,(H,20,24)/t15-,16-/m0/s1
• InChIKey: WXSONRFGCIZPIV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-chlorobenzamido)-N,1-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-chlorobenzamido)-N,1-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(4-chlorobenzoyl)amino]-N-(isoxazol-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.825407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.095461674
• LogD (pH = 7.4): 1.0697786
• Log P: 1.1192927
• 摩尔折射率: 98.4015 cm^3
• 极化性: 37.416157 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.42
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5