(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(9H-purin-6-yl)-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 409369
• 分子式: C15H23N7O3S
• 平均质量: 381.45322
• 单一同位素质量: 381.15830863
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3c4c([nH]cn4)ncn3)C2)(CC1)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1ncnc2c1nc[nH]2)O)C
• InChI: InChI=1S/C15H23N7O3S/c1-20(2)26(24,25)22-6-4-15(23)3-5-21(7-11(15)8-22)14-12-13(17-9-16-12)18-10-19-14/h9-11,23H,3-8H2,1-2H3,(H,16,17,18,19)/t11-,15-/m1/s1
• InChIKey: CRMHMKUQISFQPO-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(9H-purin-6-yl)-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(9H-purin-6-yl)-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(9H-purin-6-yl)octahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.840258
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.849441
• LogD (pH = 7.4): -1.742888
• Log P: -1.7380784
• 摩尔折射率: 96.9892 cm^3
• 极化性: 37.847248 Å^3
• 极化表面积: 118.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.48
• 极化表面积: 118.55 Å^2
• 可自由旋转的化学键: 1