N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 825997
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N[C@@H]1C[C@H](N(C(=O)COC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)COC)NC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O5/c1-5-19-18(26)14-7-12(8-22(14)15(23)9-27-4)21-17(25)13-6-10(2)11(3)20-16(13)24/h6,12,14H,5,7-9H2,1-4H3,(H,19,26)(H,20,24)(H,21,25)/t12-,14+/m1/s1
• InChIKey: DMWBGXVXKOKLOH-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.003441
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.050629
• LogD (pH = 7.4): -2.0507233
• Log P: -2.0506275
• 摩尔折射率: 99.5473 cm^3
• 极化性: 37.577187 Å^3
• 极化表面积: 116.84 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: 5
• 质子供体: 3
• Log P: -1.47
• LOG S: -2.01
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 6