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

• ChemBase编号: 831978
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)c2ccc(cc2)CCC)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)COC)O
• InChI: InChI=1S/C21H30N2O4/c1-3-4-16-5-7-17(8-6-16)20(25)23-12-10-21(26)9-11-22(13-18(21)14-23)19(24)15-27-2/h5-8,18,26H,3-4,9-15H2,1-2H3/t18-,21-/m0/s1
• InChIKey: KBBCNOACNCSFCP-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8693033
• LogD (pH = 7.4): 0.86930346
• Log P: 0.86930346
• 摩尔折射率: 104.119 cm^3
• 极化性: 39.945045 Å^3
• 极化表面积: 70.08 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: 1.05
• LOG S: -2.83
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5