(4aR,8aR)-2-methanesulfonyl-7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 734945
• 分子式: C18H26N2O6S
• 平均质量: 398.47384
• 单一同位素质量: 398.15115756
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c(c(c1)OC)OCO2)O)C
• Canonical SMILES: COc1cc(CN2CC[C@@]3([C@H](C2)CN(CC3)S(=O)(=O)C)O)cc2c1OCO2
• InChI: InChI=1S/C18H26N2O6S/c1-24-15-7-13(8-16-17(15)26-12-25-16)9-19-5-3-18(21)4-6-20(27(2,22)23)11-14(18)10-19/h7-8,14,21H,3-6,9-12H2,1-2H3/t14-,18-/m1/s1
• InChIKey: KEWHOKDWXOVTQU-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.385326
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5153713
• LogD (pH = 7.4): -0.99192333
• Log P: -0.7551283
• 摩尔折射率: 98.9244 cm^3
• 极化性: 39.815 Å^3
• 极化表面积: 88.54 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: 0.81
• LOG S: -1.79
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 3