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

• ChemBase编号: 636311
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1)CC#CCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC#CCC)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H24N4O2/c1-3-5-6-10-21-12-13(11-15(21)17(23)18-4-2)20-16(22)14-8-7-9-19-14/h7-9,13,15,19H,3-4,10-12H2,1-2H3,(H,18,23)(H,20,22)/t13-,15-/m0/s1
• InChIKey: MLWHHTUWLCTCGP-ZFWWWQNUSA-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-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4S)-N-ethyl-1-pent-2-yn-1-yl-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.78211
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.30215526
• LogD (pH = 7.4): 0.96633756
• Log P: 0.9868566
• 摩尔折射率: 90.2345 cm^3
• 极化性: 33.89108 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: 1.03
• LOG S: -2.39
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7