(4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 852482
• 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)Cc1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C21H30N2O2/c1-16-4-2-5-17(12-16)13-22-10-8-21(25)9-11-23(15-19(21)14-22)20(24)18-6-3-7-18/h2,4-5,12,18-19,25H,3,6-11,13-15H2,1H3/t19-,21-/m1/s1
• InChIKey: KZTMGBUYZJTNQG-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-methylphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(3-methylbenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0289242
• LogD (pH = 7.4): 0.6649834
• Log P: 2.0220568
• 摩尔折射率: 100.1347 cm^3
• 极化性: 39.041256 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