(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyridin-2-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 739922
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: N1([C@H]2[C@H](CN(c3cc(C(F)(F)F)ccn3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O/c1-21-7-9-24-14-5-8-23(11-12(14)2-3-16(24)25)15-10-13(4-6-22-15)17(18,19)20/h4,6,10,12,14,21H,2-3,5,7-9,11H2,1H3/t12-,14+/m0/s1
• InChIKey: OTFCLZLNHDSVIX-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyridin-2-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyridin-2-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyridin-2-yl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3361564
• LogD (pH = 7.4): -0.65363777
• Log P: 1.4967852
• 摩尔折射率: 89.7037 cm^3
• 极化性: 33.20652 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.86
• LOG S: -3.39
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4