(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)pyridin-2-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 567471
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(C(F)(F)F)cccn1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O/c1-21-8-10-24-14-6-9-23(11-12(14)4-5-15(24)25)16-13(17(18,19)20)3-2-7-22-16/h2-3,7,12,14,21H,4-6,8-11H2,1H3/t12-,14+/m0/s1
• InChIKey: QHTOGKGYACWUON-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)pyridin-2-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)pyridin-2-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[3-(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): -1.967656
• LogD (pH = 7.4): -0.6377614
• Log P: 1.4967852
• 摩尔折射率: 89.7037 cm^3
• 极化性: 33.208115 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: 2.23
• LOG S: -3.7
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4