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

• ChemBase编号: 819080
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1oc(nn1)c1ccccc1)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H24N4O4S/c1-27(24,25)22-10-8-18(23)7-9-21(11-15(18)12-22)13-16-19-20-17(26-16)14-5-3-2-4-6-14/h2-6,15,23H,7-13H2,1H3/t15-,18-/m1/s1
• InChIKey: RWMHHWPMSBZJBU-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3620794
• LogD (pH = 7.4): -1.2196515
• Log P: -1.1413141
• 摩尔折射率: 112.0485 cm^3
• 极化性: 40.17441 Å^3
• 极化表面积: 99.77 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: -0.16
• LOG S: -2.23
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3