(4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,4,5-trimethylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 317102
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(c(cc1C)C)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cc(C)c(cc1C)C)O)C1CCC1
• InChI: InChI=1S/C23H34N2O2/c1-16-11-18(3)20(12-17(16)2)13-24-9-7-23(27)8-10-25(15-21(23)14-24)22(26)19-5-4-6-19/h11-12,19,21,27H,4-10,13-15H2,1-3H3/t21-,23-/m1/s1
• InChIKey: BBVXWEIVBHQDIH-FYYLOGMGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,4,5-trimethylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,4,5-trimethylphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(2,4,5-trimethylbenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.38858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13658923
• LogD (pH = 7.4): 1.4706392
• Log P: 3.0488997
• 摩尔折射率: 110.2171 cm^3
• 极化性: 42.57128 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: 2.92
• LOG S: -4.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3