N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 361160
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c[nH]cc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1cc[nH]c1
• InChI: InChI=1S/C21H26N4O2/c1-2-23-21(27)19-11-17(24-20(26)16-7-8-22-12-16)13-25(19)18-9-14-5-3-4-6-15(14)10-18/h3-8,12,17-19,22H,2,9-11,13H2,1H3,(H,23,27)(H,24,26)/t17-,19-/m0/s1
• InChIKey: WKDUFWIHXGZGQT-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(1H-pyrrol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.719909
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.26463175
• LogD (pH = 7.4): 1.3481354
• Log P: 1.6705636
• 摩尔折射率: 105.0224 cm^3
• 极化性: 40.00472 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5