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

• ChemBase编号: 441476
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1nonc1C)C2)O)C
• Canonical SMILES: Cc1nonc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C13H22N4O4S/c1-10-12(15-21-14-10)9-16-5-3-13(18)4-6-17(22(2,19)20)8-11(13)7-16/h11,18H,3-9H2,1-2H3/t11-,13-/m1/s1
• InChIKey: ITODWQSKJFVGCT-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -2.4190032
• 摩尔折射率: 81.1342 cm^3
• 极化性: 31.76841 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.385324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3003082
• LogD (pH = 7.4): -2.4537797

Provided by Chembridge

• Log P: -1.23
• LOG S: -0.86
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 7
• 质子供体: 1