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

• ChemBase编号: 543199
• 分子式: C17H23N5O4S
• 平均质量: 393.46062
• 单一同位素质量: 393.14707524
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3ncc(c4nc(no4)C)cc3)C2)(CC1)O)C
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H23N5O4S/c1-12-19-16(26-20-12)13-3-4-15(18-9-13)21-7-5-17(23)6-8-22(27(2,24)25)11-14(17)10-21/h3-4,9,14,23H,5-8,10-11H2,1-2H3/t14-,17-/m1/s1
• InChIKey: YIKAFLZRNANQLO-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3838005
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.19772208
• LogD (pH = 7.4): -0.115193054
• Log P: -0.11402712
• 摩尔折射率: 111.0789 cm^3
• 极化性: 38.867092 Å^3
• 极化表面积: 112.66 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: 7
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.72
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 2