1-[(4aR,8aR)-4a-hydroxy-7-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 664965
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cnc(nc1)SC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnc(nc1)SC)O
• InChI: InChI=1S/C17H26N4O3S/c1-24-12-15(22)21-6-4-17(23)3-5-20(10-14(17)11-21)9-13-7-18-16(25-2)19-8-13/h7-8,14,23H,3-6,9-12H2,1-2H3/t14-,17-/m1/s1
• InChIKey: DSMSNANQEMWQIE-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-{[2-(methylthio)pyrimidin-5-yl]methyl}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): -2.1720617
• LogD (pH = 7.4): -0.70463574
• Log P: -0.5063581
• 摩尔折射率: 98.9159 cm^3
• 极化性: 38.1749 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.53
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5