(4aR,8aR)-2-methanesulfonyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 608902
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c(cc1C)OCO2)O)C
• Canonical SMILES: Cc1cc2OCOc2cc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C18H26N2O5S/c1-13-7-16-17(25-12-24-16)8-14(13)9-19-5-3-18(21)4-6-20(26(2,22)23)11-15(18)10-19/h7-8,15,21H,3-6,9-12H2,1-2H3/t15-,18-/m1/s1
• InChIKey: GJUWUAMLMQYETB-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(6-methyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2714257
• LogD (pH = 7.4): -0.5643095
• Log P: -0.08403568
• 摩尔折射率: 97.5024 cm^3
• 极化性: 39.02475 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.92
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 2