(4aS,8aR)-1-butyl-6-(3,3,3-trifluoropropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 847867
• 分子式: C15H25F3N2O
• 平均质量: 306.3670096
• 单一同位素质量: 306.19189809
• SMILES: N1([C@H]2[C@H](CN(CC2)CCC(F)(F)F)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCC(F)(F)F
• InChI: InChI=1S/C15H25F3N2O/c1-2-3-8-20-13-6-9-19(10-7-15(16,17)18)11-12(13)4-5-14(20)21/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
• InChIKey: JXDZFAJFFQUNNR-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7654189
• LogD (pH = 7.4): 1.0239826
• Log P: 2.0371432
• 摩尔折射率: 76.126 cm^3
• 极化性: 28.889444 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5