N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1H-indole-5-carboxamide

• ChemBase编号: 332019
• 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)c2cc3c([nH]cc3)cc2)C1)CC#CCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC#CCC)NC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H26N4O2/c1-3-5-6-11-25-14-17(13-19(25)21(27)22-4-2)24-20(26)16-7-8-18-15(12-16)9-10-23-18/h7-10,12,17,19,23H,3-4,11,13-14H2,1-2H3,(H,22,27)(H,24,26)/t17-,19-/m0/s1
• InChIKey: CRJRNUMJFXQGOS-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-pent-2-yn-1-ylpyrrolidin-3-yl}-1H-indole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.8654375
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4244069
• LogD (pH = 7.4): 2.0665417
• Log P: 2.0857334
• 摩尔折射率: 106.6847 cm^3
• 极化性: 41.37347 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.17
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7