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

• ChemBase编号: 431006
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1c(CC)cccc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccccc1CC)O
• InChI: InChI=1S/C20H30N2O3/c1-3-16-6-4-5-7-17(16)12-21-10-8-20(24)9-11-22(14-18(20)13-21)19(23)15-25-2/h4-7,18,24H,3,8-15H2,1-2H3/t18-,20-/m1/s1
• InChIKey: XURHGESMHOWIBY-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(2-ethylbenzyl)-7-(methoxyacetyl)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): -2.0966017
• LogD (pH = 7.4): -0.47233114
• Log P: 1.0681392
• 摩尔折射率: 99.1889 cm^3
• 极化性: 38.618057 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.96
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5