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

• ChemBase编号: 766209
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnc(C(F)(F)F)cc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O/c1-22-7-9-25-15-6-8-24(12-14(15)3-5-17(25)26)11-13-2-4-16(23-10-13)18(19,20)21/h2,4,10,14-15,22H,3,5-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: FMEMYNDQAPXWGM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7114005
• LogD (pH = 7.4): -1.8860029
• Log P: 1.1215309
• 摩尔折射率: 93.1323 cm^3
• 极化性: 35.3871 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.75
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6