(1S,5R)-3-methyl-6-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 622455
• 分子式: C17H20F4N2O2
• 平均质量: 360.3465128
• 单一同位素质量: 360.14609077
• SMILES: N1(C(=O)c2c(OC(C(F)F)(F)F)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C17H20F4N2O2/c1-22-8-11-6-7-12(10-22)23(9-11)15(24)13-4-2-3-5-14(13)25-17(20,21)16(18)19/h2-5,11-12,16H,6-10H2,1H3/t11-,12+/m0/s1
• InChIKey: ZUBLVHDSXUKHEM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.811527
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18559675
• LogD (pH = 7.4): 1.959558
• Log P: 2.845247
• 摩尔折射率: 84.39 cm^3
• 极化性: 31.446012 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4