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

• ChemBase编号: 729893
• 分子式: C15H26N4O5S
• 平均质量: 374.45574
• 单一同位素质量: 374.16239095
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(no1)CCOC)O)C
• Canonical SMILES: COCCc1noc(n1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C15H26N4O5S/c1-23-8-3-13-16-14(24-17-13)11-18-6-4-15(20)5-7-19(25(2,21)22)10-12(15)9-18/h12,20H,3-11H2,1-2H3/t12-,15-/m1/s1
• InChIKey: ZRWZVHRWXFTTBW-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38532
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4624536
• LogD (pH = 7.4): -1.7261904
• Log P: -1.7008048
• 摩尔折射率: 92.4146 cm^3
• 极化性: 36.15664 Å^3
• 极化表面积: 109.0 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: 8
• 质子供体: 1
• Log P: -0.94
• LOG S: -1.43
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 5