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

• ChemBase编号: 403685
• 分子式: C16H25F3N2O3
• 平均质量: 350.3765096
• 单一同位素质量: 350.18172733
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCC(F)(F)F)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H25F3N2O3/c1-24-10-2-8-21-13-6-9-20(11-12(13)3-4-15(21)23)14(22)5-7-16(17,18)19/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
• InChIKey: IKGSUQVWMSYPAL-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29057872
• LogD (pH = 7.4): 0.29057938
• Log P: 0.2905794
• 摩尔折射率: 82.5418 cm^3
• 极化性: 31.274937 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6