(4aS,8aR)-6-(2-hydroxypyridine-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 754774
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1)c1c(nccc1)O
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C18H25N3O4/c1-25-11-3-9-21-15-7-10-20(12-13(15)5-6-16(21)22)18(24)14-4-2-8-19-17(14)23/h2,4,8,13,15H,3,5-7,9-12H2,1H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: NSVQVJPUHDXJGV-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-hydroxypyridine-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-hydroxypyridine-3-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-hydroxypyridin-3-yl)carbonyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.01774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53267545
• LogD (pH = 7.4): 0.53167593
• Log P: 0.5327076
• 摩尔折射率: 93.3386 cm^3
• 极化性: 35.473755 Å^3
• 极化表面积: 82.97 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: 1
• Log P: -1.04
• LOG S: -2.15
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5