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

• ChemBase编号: 548067
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N[C@H]1C[C@H](N(C(=O)COCC)C1)C(=O)NCC
• Canonical SMILES: CCOCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H26N4O5/c1-4-19-17(25)14-9-12(10-22(14)15(23)11-27-5-2)20-16(24)13-7-6-8-21(3)18(13)26/h6-8,12,14H,4-5,9-11H2,1-3H3,(H,19,25)(H,20,24)/t12-,14-/m0/s1
• InChIKey: XDJSMNCLBHVYHI-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-(2-ethoxyacetyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-(2-ethoxyacetyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-{(3S,5S)-1-(ethoxyacetyl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.786338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9155777
• LogD (pH = 7.4): -1.9155774
• Log P: -1.9155773
• 摩尔折射率: 99.0915 cm^3
• 极化性: 37.577187 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.77
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 7