(4aR,8aR)-2-cyclobutanecarbonyl-7-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 548243
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c2n(nc1CN1C[C@H]3[C@](CCN(C(=O)C4CCC4)C3)(CC1)O)cccn2
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nn2c(n1)nccc2)O)C1CCC1
• InChI: InChI=1S/C19H26N6O2/c26-17(14-3-1-4-14)24-10-6-19(27)5-9-23(11-15(19)12-24)13-16-21-18-20-7-2-8-25(18)22-16/h2,7-8,14-15,27H,1,3-6,9-13H2/t15-,19-/m1/s1
• InChIKey: FRFXOAAQAZPULA-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37347895
• LogD (pH = 7.4): 0.21673037
• Log P: 0.23305996
• 摩尔折射率: 112.1511 cm^3
• 极化性: 38.501453 Å^3
• 极化表面积: 86.86 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: -0.4
• LOG S: -2.87
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 3