N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 486021
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(=O)n(cc2)C)C1)CC#CCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC#CCC)NC(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C19H26N4O3/c1-4-6-7-9-23-13-15(12-16(23)19(26)20-5-2)21-18(25)14-8-10-22(3)17(24)11-14/h8,10-11,15-16H,4-5,9,12-13H2,1-3H3,(H,20,26)(H,21,25)/t15-,16-/m0/s1
• InChIKey: LJDPOUBWUKGVBL-HOTGVXAUSA-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]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1-methyl-2-oxopyridine-4-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-pent-2-yn-1-ylpyrrolidin-3-yl}-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.066257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7733113
• LogD (pH = 7.4): 0.0032097371
• Log P: 0.031734485
• 摩尔折射率: 101.2252 cm^3
• 极化性: 37.858994 Å^3
• 极化表面积: 81.75 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: -0.44
• LOG S: -2.75
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7