N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 383784
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(c(=O)[nH]c(cc1)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)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-3-20-19(26)16-10-13(11-23(16)14-6-8-27-9-7-14)22-18(25)15-5-4-12(2)21-17(15)24/h4-5,13-14,16H,3,6-11H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)/t13-,16-/m0/s1
• InChIKey: PZBUHFGTEHCNRA-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]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.752678
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.562141
• LogD (pH = 7.4): -1.8583975
• Log P: -1.3855754
• 摩尔折射率: 103.0162 cm^3
• 极化性: 38.947205 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 0.02
• LOG S: -3.27
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5