ethyl 2-[methyl(3-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl)amino]acetate

• ChemBase编号: 771505
• 分子式: C23H24F3N3O3S
• 平均质量: 479.5151696
• 单一同位素质量: 479.1490473
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H24F3N3O3S/c1-3-32-19(30)12-28(2)16-7-8-17-18(10-16)33-21-20(17)22(31)29(13-27-21)11-14-5-4-6-15(9-14)23(24,25)26/h4-6,9,13,16H,3,7-8,10-12H2,1-2H3
• InChIKey: NQYFSCMFVUEKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl(3-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl)amino]acetate
• IUPAC传统名: ethyl 2-[methyl(3-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl)amino]acetate
• 别名: ethyl N-methyl-N-{4-oxo-3-[3-(trifluoromethyl)benzyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl}glycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2063384
• LogD (pH = 7.4): 4.313459
• Log P: 4.3845844
• 摩尔折射率: 121.0234 cm^3
• 极化性: 44.2326 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.48
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5