4-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-1-phenylbutan-1-one

• ChemBase编号: 434864
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)CCCC(=O)c1ccccc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCCC(=O)c1ccccc1)O
• InChI: InChI=1S/C21H30N2O4/c1-27-16-20(25)23-13-10-21(26)9-12-22(14-18(21)15-23)11-5-8-19(24)17-6-3-2-4-7-17/h2-4,6-7,18,26H,5,8-16H2,1H3/t18-,21-/m1/s1
• InChIKey: XAROXWGEKCHAMX-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.534306
• LogD (pH = 7.4): -0.7607591
• Log P: 0.14357229
• 摩尔折射率: 104.2902 cm^3
• 极化性: 40.60042 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.43
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7