(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-6-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 598309
• 分子式: C15H18F3N5OS
• 平均质量: 373.3965296
• 单一同位素质量: 373.11841588
• SMILES: c1(nc(on1)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C(F)(F)F
• Canonical SMILES: FC(c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)(F)F
• InChI: InChI=1S/C15H18F3N5OS/c16-15(17,18)14-20-13(24-21-14)7-23-4-10-1-2-12(23)6-22(3-10)5-11-8-25-9-19-11/h8-10,12H,1-7H2/t10-,12+/m0/s1
• InChIKey: CGQBBTSPTWHZNP-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1,3-thiazol-4-ylmethyl)-6-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(1,3-thiazol-4-ylmethyl)-6-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-6-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6081315
• LogD (pH = 7.4): 2.094238
• Log P: 2.302926
• 摩尔折射率: 87.3487 cm^3
• 极化性: 32.283386 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.93
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5