N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-4,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 840345
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CC#CCC)C(=O)NCC)c(cc(nc1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC#CCC)NC(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-7-8-9-24-13-16(11-18(24)20(26)21-6-2)23-19(25)17-12-22-15(4)10-14(17)3/h10,12,16,18H,5-6,9,11,13H2,1-4H3,(H,21,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: KILQFYWCPWMTQG-WMZOPIPTSA-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]-4,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-4,6-dimethylpyridine-3-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-pent-2-yn-1-ylpyrrolidin-3-yl}-4,6-dimethylnicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.461005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5630811
• LogD (pH = 7.4): 1.3930455
• Log P: 1.4140905
• 摩尔折射率: 103.074 cm^3
• 极化性: 38.80405 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.21
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7