2-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 734839
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(ncc2)CC)C1)CC#CCC
• Canonical SMILES: CCC#CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C20H28N4O2/c1-4-7-8-11-24-14-17(13-18(24)20(26)21-6-3)23-19(25)15-9-10-22-16(5-2)12-15/h9-10,12,17-18H,4-6,11,13-14H2,1-3H3,(H,21,26)(H,23,25)/t17-,18-/m0/s1
• InChIKey: JUPAZJULCTVBHB-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: 2-ethyl-N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-pent-2-yn-1-ylpyrrolidin-3-yl}isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.281772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.957568
• LogD (pH = 7.4): 1.5833993
• Log P: 1.601205
• 摩尔折射率: 102.6597 cm^3
• 极化性: 38.879833 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8