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

• ChemBase编号: 400659
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N[C@H]1C[C@H](N(C1)C1CCOCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-3-20-18(25)16-11-13(12-23(16)14-6-9-27-10-7-14)21-17(24)15-5-4-8-22(2)19(15)26/h4-5,8,13-14,16H,3,6-7,9-12H2,1-2H3,(H,20,25)(H,21,24)/t13-,16-/m0/s1
• InChIKey: PERORIPGOYEDOF-BBRMVZONSA-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-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methyl-2-oxopyridine-3-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-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.90865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.540552
• LogD (pH = 7.4): -1.8366405
• Log P: -1.363972
• 摩尔折射率: 102.0938 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