1-{2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 572450
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-11-2-3-12-7-21(8-13(12)6-11)16(24)10-22-9-14(17(18,19)20)4-5-15(22)23/h2,4-5,9,12-13H,3,6-8,10H2,1H3/t12-,13+/m1/s1
• InChIKey: ARONZPGDFMDSQU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-5-(trifluoromethyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.288776
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4093133
• LogD (pH = 7.4): 1.4093133
• Log P: 1.4093133
• 摩尔折射率: 85.1393 cm^3
• 极化性: 30.863693 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.37
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3