N-[(3S,5S)-1-(cyclobutylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 575645
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N[C@H]1C[C@H](N(C1)CC1CCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CCC1)NC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H28N4O3/c1-3-20-19(26)16-9-15(12-23(16)10-13-5-4-6-13)21-18(25)14-7-8-17(24)22(2)11-14/h7-8,11,13,15-16H,3-6,9-10,12H2,1-2H3,(H,20,26)(H,21,25)/t15-,16-/m0/s1
• InChIKey: MBGXHJWTCKXLPB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-(cyclobutylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-(cyclobutylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-{(3S,5S)-1-(cyclobutylmethyl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.192105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5440445
• LogD (pH = 7.4): -0.80981934
• Log P: -0.25220138
• 摩尔折射率: 100.0862 cm^3
• 极化性: 38.2284 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.62
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6