1-methyl-6-oxo-N-[(3R,5S)-1-(pent-2-yn-1-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 662400
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N[C@@H]1C[C@H](N(C1)CC#CCC)C(=O)NC(C)C
• Canonical SMILES: CCC#CCN1C[C@@H](C[C@H]1C(=O)NC(C)C)NC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C20H28N4O3/c1-5-6-7-10-24-13-16(11-17(24)20(27)21-14(2)3)22-19(26)15-8-9-18(25)23(4)12-15/h8-9,12,14,16-17H,5,10-11,13H2,1-4H3,(H,21,27)(H,22,26)/t16-,17+/m1/s1
• InChIKey: SBUUVQLDNRZXMF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[(3R,5S)-1-(pent-2-yn-1-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-{(3R,5S)-5-[(isopropylamino)carbonyl]-1-pent-2-yn-1-ylpyrrolidin-3-yl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.079347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39877728
• LogD (pH = 7.4): 0.4164638
• Log P: 0.4483095
• 摩尔折射率: 105.644 cm^3
• 极化性: 39.69583 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: -0.09
• LOG S: -3.15
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7