(1S,4S)-2-methyl-5-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 440961
• 分子式: C17H16F3N3OS
• 平均质量: 367.3886496
• 单一同位素质量: 367.09661781
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1[C@H]2C[C@H](N(C2)C)C1
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3OS/c1-22-7-13-6-12(22)8-23(13)16(24)14-9-25-15(21-14)10-2-4-11(5-3-10)17(18,19)20/h2-5,9,12-13H,6-8H2,1H3/t12-,13-/m0/s1
• InChIKey: YPXNSEODUNDZGP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-methyl-5-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-methyl-5-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-methyl-5-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}carbonyl)-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.46725
• LogD (pH = 7.4): 2.8968825
• Log P: 3.0735886
• 摩尔折射率: 99.1284 cm^3
• 极化性: 33.456543 Å^3
• 极化表面积: 36.44 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: 2.19
• LOG S: -3.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3