(4aR,8aR)-2-cyclobutanecarbonyl-7-[(2-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 766726
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(C)cccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccccc1C)O)C1CCC1
• InChI: InChI=1S/C21H30N2O2/c1-16-5-2-3-6-18(16)13-22-11-9-21(25)10-12-23(15-19(21)14-22)20(24)17-7-4-8-17/h2-3,5-6,17,19,25H,4,7-15H2,1H3/t19-,21-/m1/s1
• InChIKey: RUZDJZLQKCVMJX-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2-methylphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(2-methylbenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1223798
• LogD (pH = 7.4): 0.51705086
• Log P: 2.0220568
• 摩尔折射率: 100.1347 cm^3
• 极化性: 39.04148 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3