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

• ChemBase编号: 522056
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C(=O)c2ccccc2)C1)CC(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(C)C)NC(=O)C(=O)c1ccccc1)CC
• InChI: InChI=1S/C21H31N3O3/c1-5-23(6-2)21(27)18-12-17(14-24(18)13-15(3)4)22-20(26)19(25)16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: IQQDDCWVNKMDTM-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.774983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5928503
• LogD (pH = 7.4): 1.9980494
• Log P: 2.1623356
• 摩尔折射率: 106.2472 cm^3
• 极化性: 41.2142 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.82
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8