(4aR,8aR)-2-methanesulfonyl-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 495502
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(S(=O)(=O)C)C3)O)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)20-9-6-17(23)5-8-19(11-13(17)12-20)16(22)14-10-18-21-7-3-2-4-15(14)21/h2-4,7,10,13,23H,5-6,8-9,11-12H2,1H3/t13-,17-/m1/s1
• InChIKey: AJUXBHXSDGXTIN-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-methanesulfonyl-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-methanesulfonyl-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(methylsulfonyl)-7-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.383641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3341683
• LogD (pH = 7.4): -1.3341578
• Log P: -1.3341577
• 摩尔折射率: 106.9433 cm^3
• 极化性: 37.90754 Å^3
• 极化表面积: 95.22 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.69
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 1