1-[(4aR,8aR)-7-[2-(2,3-dimethylphenoxy)ethyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 775513
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)CCOc1c(c(ccc1)C)C)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCOc1cccc(c1C)C)O
• InChI: InChI=1S/C21H32N2O4/c1-16-5-4-6-19(17(16)2)27-12-11-22-9-7-21(25)8-10-23(14-18(21)13-22)20(24)15-26-3/h4-6,18,25H,7-15H2,1-3H3/t18-,21-/m1/s1
• InChIKey: RLVJXHNJJFFRKY-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[2-(2,3-dimethylphenoxy)ethyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[2-(2,3-dimethylphenoxy)ethyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[2-(2,3-dimethylphenoxy)ethyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7359545
• LogD (pH = 7.4): 0.02894393
• Log P: 1.0565684
• 摩尔折射率: 105.5687 cm^3
• 极化性: 41.07092 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.45
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6