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

• ChemBase编号: 570388
• 分子式: C19H23F2N3OS
• 平均质量: 379.4672264
• 单一同位素质量: 379.15298981
• SMILES: N1(Cc2c(OC(F)F)cccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: FC(Oc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)F
• InChI: InChI=1S/C19H23F2N3OS/c20-19(21)25-18-4-2-1-3-15(18)9-24-8-14-5-6-17(24)11-23(7-14)10-16-12-26-13-22-16/h1-4,12-14,17,19H,5-11H2/t14-,17+/m0/s1
• InChIKey: QSXNNNCXPPAULD-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0875276
• LogD (pH = 7.4): 2.8621147
• Log P: 3.565673
• 摩尔折射率: 98.2431 cm^3
• 极化性: 37.820957 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.57
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6