(1S,6R)-3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbonyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 751204
• 分子式: C16H18F3N5OS
• 平均质量: 385.4072296
• 单一同位素质量: 385.11841588
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)cs1
• Canonical SMILES: Cc1nn(c(c1)C(F)(F)F)c1scc(n1)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C16H18F3N5OS/c1-9-6-13(16(17,18)19)24(22-9)15-21-12(8-26-15)14(25)23-5-4-10-2-3-11(7-23)20-10/h6,8,10-11,20H,2-5,7H2,1H3/t10-,11+/m1/s1
• InChIKey: YIQRZXJISIJPFR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-{2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1718599
• LogD (pH = 7.4): -0.8659778
• Log P: 2.0645325
• 摩尔折射率: 90.5461 cm^3
• 极化性: 33.397964 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2