1-[(4aR,8aR)-4a-hydroxy-7-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 847886
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)CCc1cn(nc1)C)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCc1cnn(c1)C)O
• InChI: InChI=1S/C17H28N4O3/c1-19-10-14(9-18-19)3-6-20-7-4-17(23)5-8-21(12-15(17)11-20)16(22)13-24-2/h9-10,15,23H,3-8,11-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: IWOYZSCCIAXQBR-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[2-(1-methylpyrazol-4-yl)ethyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0314784
• LogD (pH = 7.4): -2.2767637
• Log P: -1.1733296
• 摩尔折射率: 103.2051 cm^3
• 极化性: 35.381638 Å^3
• 极化表面积: 70.83 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: -1.08
• LOG S: -2.04
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5