(2S,4R)-4-(2-ethoxyacetamido)-N-methyl-1-[(phenylcarbamoyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 482567
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)COCC)CC(=O)Nc1ccccc1
• Canonical SMILES: CCOCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C18H26N4O4/c1-3-26-12-17(24)21-14-9-15(18(25)19-2)22(10-14)11-16(23)20-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)/t14-,15+/m1/s1
• InChIKey: HBULSNKHMQASJX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2-ethoxyacetamido)-N-methyl-1-[(phenylcarbamoyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2-ethoxyacetamido)-N-methyl-1-[(phenylcarbamoyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-anilino-2-oxoethyl)-4-[(ethoxyacetyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.421011
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7531698
• LogD (pH = 7.4): -0.639777
• Log P: -0.6381212
• 摩尔折射率: 98.061 cm^3
• 极化性: 37.571407 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.17
• LOG S: -3.01
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8