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

• ChemBase编号: 747186
• 分子式: C13H23N5O3S2
• 平均质量: 361.48342
• 单一同位素质量: 361.12423162
• SMILES: n1c(N2C[C@H]3[C@@](CC2)(CCN(S(=O)(=O)C)C3)O)snc1N(C)C
• Canonical SMILES: CN(c1nsc(n1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O)C
• InChI: InChI=1S/C13H23N5O3S2/c1-16(2)11-14-12(22-15-11)17-6-4-13(19)5-7-18(23(3,20)21)9-10(13)8-17/h10,19H,4-9H2,1-3H3/t10-,13-/m1/s1
• InChIKey: USJVOQQVWDITCV-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38372
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.22466426
• LogD (pH = 7.4): -0.22318374
• Log P: -0.22316478
• 摩尔折射率: 91.4498 cm^3
• 极化性: 34.40414 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.39
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2