(1S,4S)-2-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 342395
• 分子式: C19H16F3N3OS
• 平均质量: 391.4100496
• 单一同位素质量: 391.09661781
• SMILES: c1(n2c(nc(c2)c2ccc(C(F)(F)F)cc2)sc1)C(=O)N1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H16F3N3OS/c20-19(21,22)13-4-2-12(3-5-13)15-9-25-16(10-27-18(25)23-15)17(26)24-8-11-1-6-14(24)7-11/h2-5,9-11,14H,1,6-8H2/t11-,14-/m0/s1
• InChIKey: WQRLENGXEMFIPM-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7221487
• LogD (pH = 7.4): 3.7237215
• Log P: 3.7237415
• 摩尔折射率: 107.5518 cm^3
• 极化性: 36.4164 Å^3
• 极化表面积: 37.61 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: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.13
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2