1-[(4aS,8aS)-7-(5,6-dimethoxypyrazine-2-carbonyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 376072
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)C)O)nc(c(nc1)OC)OC
• Canonical SMILES: COc1nc(cnc1OC)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C17H24N4O5/c1-11(22)20-6-4-17(24)5-7-21(10-12(17)9-20)16(23)13-8-18-14(25-2)15(19-13)26-3/h8,12,24H,4-7,9-10H2,1-3H3/t12-,17-/m0/s1
• InChIKey: SYABIELDOFZSTO-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-7-(5,6-dimethoxypyrazine-2-carbonyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-7-(5,6-dimethoxypyrazine-2-carbonyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aS*,8aS*)-2-acetyl-7-[(5,6-dimethoxypyrazin-2-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.38689
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5350558
• LogD (pH = 7.4): -1.5350558
• Log P: -1.5350556
• 摩尔折射率: 92.29 cm^3
• 极化性: 35.359043 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.02
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 3