(4aR,8aR)-2-methanesulfonyl-7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 593298
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3nnc(c4n(ccn4)C)cc3)C2)(CC1)O)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H24N6O3S/c1-21-10-7-18-16(21)14-3-4-15(20-19-14)22-8-5-17(24)6-9-23(27(2,25)26)12-13(17)11-22/h3-4,7,10,13,24H,5-6,8-9,11-12H2,1-2H3/t13-,17-/m1/s1
• InChIKey: KJDVSLRKSUVUFU-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383798
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.143166
• LogD (pH = 7.4): -1.1412265
• Log P: -1.1412017
• 摩尔折射率: 113.1812 cm^3
• 极化性: 39.645218 Å^3
• 极化表面积: 104.45 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: -0.3
• LOG S: -3.12
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 2