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

• ChemBase编号: 819615
• 分子式: C13H22N4O3S2
• 平均质量: 346.46878
• 单一同位素质量: 346.11333258
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1c(nns1)C)C2)O)C
• Canonical SMILES: Cc1nnsc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C13H22N4O3S2/c1-10-12(21-15-14-10)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: GKIUGVZAVCEYCD-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3853245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7655106
• LogD (pH = 7.4): -1.4834195
• Log P: -1.3681433
• 摩尔折射率: 85.3679 cm^3
• 极化性: 33.562534 Å^3
• 极化表面积: 86.63 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: -0.19
• LOG S: -1.87
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2