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

• ChemBase编号: 845930
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(ccc(c1)C)C)O
• Canonical SMILES: Cc1ccc(c(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)C
• InChI: InChI=1S/C22H32N2O2/c1-16-6-7-17(2)19(12-16)13-23-10-8-22(26)9-11-24(15-20(22)14-23)21(25)18-4-3-5-18/h6-7,12,18,20,26H,3-5,8-11,13-15H2,1-2H3/t20-,22-/m1/s1
• InChIKey: MTUNGMXZPPFFSF-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,5-dimethylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,5-dimethylphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(2,5-dimethylbenzyl)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): -0.6552195
• LogD (pH = 7.4): 0.94745976
• Log P: 2.5354784
• 摩尔折射率: 105.1759 cm^3
• 极化性: 40.80623 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: 2.46
• LOG S: -3.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3