(1S,6R)-9-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 381393
• 分子式: C16H18F4N2O2
• 平均质量: 346.3199328
• 单一同位素质量: 346.13044071
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1OC(C(F)F)(F)F)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C16H18F4N2O2/c17-15(18)16(19,20)24-13-4-2-1-3-12(13)14(23)22-10-5-6-11(22)9-21-8-7-10/h1-4,10-11,15,21H,5-9H2/t10-,11+/m1/s1
• InChIKey: PUJWCVXQGCAWGP-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 18.811527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44966555
• LogD (pH = 7.4): 1.1478287
• Log P: 2.4774044
• 摩尔折射率: 79.0207 cm^3
• 极化性: 29.641682 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.02
• LOG S: -4.31
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3