(2S,4R)-N-ethyl-1-methyl-4-(4-oxo-4-phenylbutanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 392417
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCC(=O)c1ccccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C18H25N3O3/c1-3-19-18(24)15-11-14(12-21(15)2)20-17(23)10-9-16(22)13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3,(H,19,24)(H,20,23)/t14-,15+/m1/s1
• InChIKey: UOACQQVWPZZSFP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-methyl-4-(4-oxo-4-phenylbutanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-methyl-4-(4-oxo-4-phenylbutanamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-methyl-4-[(4-oxo-4-phenylbutanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.765722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54036933
• LogD (pH = 7.4): 0.17866625
• Log P: 0.20281692
• 摩尔折射率: 91.9561 cm^3
• 极化性: 35.701054 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.9
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7