(2S)-4-methyl-2-[(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]pentanamide

• ChemBase编号: 388475
• 分子式: C24H27F3N4O2S
• 平均质量: 492.5569896
• 单一同位素质量: 492.18068178
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H27F3N4O2S/c1-13(2)8-18(21(28)32)30-16-6-7-17-19(10-16)34-22-20(17)23(33)31(12-29-22)11-14-4-3-5-15(9-14)24(25,26)27/h3-5,9,12-13,16,18,30H,6-8,10-11H2,1-2H3,(H2,28,32)/t16?,18-/m0/s1
• InChIKey: LVFKSDMNAZKPHI-DAFXYXGESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-[(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]pentanamide
• IUPAC传统名: (2S)-4-methyl-2-[(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]pentanamide
• 别名: N~2~-{4-oxo-3-[3-(trifluoromethyl)benzyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl}-L-leucinamide

理论计算性质

JChem

• Acid pKa: 15.459852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5634701
• LogD (pH = 7.4): 3.13975
• Log P: 4.514766
• 摩尔折射率: 126.2007 cm^3
• 极化性: 46.46513 Å^3
• 极化表面积: 87.79 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: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.58
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6