(2S,4R)-N,N-diethyl-4-(2-oxo-2-phenylacetamido)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 684140
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C(=O)c2ccccc2)C1)C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(C)C)NC(=O)C(=O)c1ccccc1)CC
• InChI: InChI=1S/C20H29N3O3/c1-5-22(6-2)20(26)17-12-16(13-23(17)14(3)4)21-19(25)18(24)15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: RPGZLBPEPDAQIO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(2-oxo-2-phenylacetamido)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-isopropyl-4-(2-oxo-2-phenylacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-isopropyl-4-{[oxo(phenyl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.734171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48848394
• LogD (pH = 7.4): 1.6161683
• Log P: 1.6914153
• 摩尔折射率: 101.6704 cm^3
• 极化性: 39.374065 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.69
• LOG S: -3.26
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7