(4aS,8aR)-6-(3-fluoro-4-methoxybenzoyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 823824
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(c(cc3)OC)F)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C20H27FN2O4/c1-26-11-3-9-23-17-8-10-22(13-15(17)5-7-19(23)24)20(25)14-4-6-18(27-2)16(21)12-14/h4,6,12,15,17H,3,5,7-11,13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: LZXGGXQUNAOWGT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-fluoro-4-methoxybenzoyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-fluoro-4-methoxybenzoyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-fluoro-4-methoxybenzoyl)-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7945178
• LogD (pH = 7.4): 0.7945184
• Log P: 0.7945185
• 摩尔折射率: 99.8807 cm^3
• 极化性: 37.957363 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.23
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6