(4aR,8aR)-2-cyclobutanecarbonyl-7-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 550889
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cn(nc1)C(C)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnn(c1)C(C)C)O)C1CCC1
• InChI: InChI=1S/C20H32N4O2/c1-15(2)24-12-16(10-21-24)11-22-8-6-20(26)7-9-23(14-18(20)13-22)19(25)17-4-3-5-17/h10,12,15,17-18,26H,3-9,11,13-14H2,1-2H3/t18-,20-/m1/s1
• InChIKey: LRCAZPROBNQJFO-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(1-isopropylpyrazol-4-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[(1-isopropyl-1H-pyrazol-4-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5652034
• LogD (pH = 7.4): 0.16514987
• Log P: 0.70987856
• 摩尔折射率: 113.1643 cm^3
• 极化性: 39.531925 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.14
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4