(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(6-oxo-1,6-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 501356
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c[nH]c(=O)cc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H23N5O3/c25-17-3-1-13(9-21-17)19(27)23-7-6-16-14(11-23)2-4-18(26)24(16)8-5-15-10-20-12-22-15/h1,3,9-10,12,14,16H,2,4-8,11H2,(H,20,22)(H,21,25)/t14-,16+/m0/s1
• InChIKey: HBQCZFIQRAWTRS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(6-oxo-1,6-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.585873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2469454
• LogD (pH = 7.4): -1.5101771
• Log P: -1.4579217
• 摩尔折射率: 99.7671 cm^3
• 极化性: 37.616123 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.57
• LOG S: -1.86
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 4