1-[(4aR,8aR)-7-{[6-(dimethylamino)pyridin-3-yl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 847989
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cnc(N(C)C)cc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(nc1)N(C)C)O
• InChI: InChI=1S/C19H30N4O3/c1-21(2)17-5-4-15(10-20-17)11-22-8-6-19(25)7-9-23(13-16(19)12-22)18(24)14-26-3/h4-5,10,16,25H,6-9,11-14H2,1-3H3/t16-,19-/m1/s1
• InChIKey: BPHXSGUDTXAKJM-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-{[6-(dimethylamino)pyridin-3-yl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-{[6-(dimethylamino)pyridin-3-yl]methyl}-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9317513
• LogD (pH = 7.4): -1.143196
• Log P: -0.40502194
• 摩尔折射率: 102.1319 cm^3
• 极化性: 38.95094 Å^3
• 极化表面积: 69.14 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: -0.36
• LOG S: -2.85
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5