(4aS,8aR)-1-propyl-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 443346
• 分子式: C18H24F3N3O
• 平均质量: 355.3978696
• 单一同位素质量: 355.18714706
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnc(C(F)(F)F)cc2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O/c1-2-8-24-15-7-9-23(12-14(15)4-6-17(24)25)11-13-3-5-16(22-10-13)18(19,20)21/h3,5,10,14-15H,2,4,6-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: MFVOQUPOELFPPC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-propyl-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-propyl-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-propyl-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}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): -0.28695303
• LogD (pH = 7.4): 1.4871069
• Log P: 2.3652647
• 摩尔折射率: 89.6805 cm^3
• 极化性: 33.858868 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4