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

• ChemBase编号: 702256
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1c2c(c(cc1)C)cccc2)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(c2c1cccc2)C)O
• InChI: InChI=1S/C23H30N2O3/c1-17-7-8-18(21-6-4-3-5-20(17)21)13-24-11-9-23(27)10-12-25(15-19(23)14-24)22(26)16-28-2/h3-8,19,27H,9-16H2,1-2H3/t19-,23-/m1/s1
• InChIKey: IGAVFGBMADOYBQ-AUSIDOKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6654657
• LogD (pH = 7.4): -0.16079679
• Log P: 1.6130472
• 摩尔折射率: 111.0381 cm^3
• 极化性: 44.292286 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: 2.14
• LOG S: -3.82
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4