(2S,4S)-1-cyclohexyl-N-ethyl-4-(2-oxo-2-phenylacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 634832
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C(=O)c2ccccc2)C1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-2-22-20(26)18-13-16(14-24(18)17-11-7-4-8-12-17)23-21(27)19(25)15-9-5-3-6-10-15/h3,5-6,9-10,16-18H,2,4,7-8,11-14H2,1H3,(H,22,26)(H,23,27)/t16-,18-/m0/s1
• InChIKey: JBBZGBNAQIPMSX-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.688578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4791716
• LogD (pH = 7.4): 1.9415779
• Log P: 2.136819
• 摩尔折射率: 103.8719 cm^3
• 极化性: 40.488216 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.65
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6