1-[(4aR,8aR)-4a-hydroxy-7-[(2,4,5-trimethylphenyl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 786511
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cc(c(cc1C)C)C)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cc(C)c(cc1C)C)O
• InChI: InChI=1S/C21H32N2O3/c1-15-9-17(3)18(10-16(15)2)11-22-7-5-21(25)6-8-23(13-19(21)12-22)20(24)14-26-4/h9-10,19,25H,5-8,11-14H2,1-4H3/t19-,21-/m1/s1
• InChIKey: BRVULRXNDZOEOY-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5350747
• LogD (pH = 7.4): 0.07215316
• Log P: 1.6504133
• 摩尔折射率: 104.6703 cm^3
• 极化性: 40.305218 Å^3
• 极化表面积: 53.01 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: 1.83
• LOG S: -3.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4