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

• ChemBase编号: 720670
• 分子式: C15H26N4O3S2
• 平均质量: 374.52194
• 单一同位素质量: 374.14463271
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1c(nns1)C(C)C)C2)O)C
• Canonical SMILES: CC(c1nnsc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O)C
• InChI: InChI=1S/C15H26N4O3S2/c1-11(2)14-13(23-17-16-14)10-18-6-4-15(20)5-7-19(24(3,21)22)9-12(15)8-18/h11-12,20H,4-10H2,1-3H3/t12-,15-/m1/s1
• InChIKey: XJMCGYPSUWLCIL-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-7-(methylsulfonyl)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): -1.6953598
• LogD (pH = 7.4): -0.28931364
• Log P: -0.124621205
• 摩尔折射率: 94.5693 cm^3
• 极化性: 37.214676 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.51
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3