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

• ChemBase编号: 580858
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(=O)n(cc2)C)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C19H28N4O4/c1-3-20-19(26)16-11-14(12-23(16)15-5-8-27-9-6-15)21-18(25)13-4-7-22(2)17(24)10-13/h4,7,10,14-16H,3,5-6,8-9,11-12H2,1-2H3,(H,20,26)(H,21,25)/t14-,16-/m0/s1
• InChIKey: ZLUHHVFWCSFQKA-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methyl-2-oxopyridine-4-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.069179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6927423
• LogD (pH = 7.4): -1.9888293
• Log P: -1.5161612
• 摩尔折射率: 102.0187 cm^3
• 极化性: 38.947205 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.07
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5