5-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane

• ChemBase编号: 755562
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: c1(c(cc(cc1C)CN1CCCC1)C)OC12CN(CC1)CCC2
• Canonical SMILES: Cc1cc(CN2CCCC2)cc(c1OC12CCCN(C2)CC1)C
• InChI: InChI=1S/C20H30N2O/c1-16-12-18(14-21-8-3-4-9-21)13-17(2)19(16)23-20-6-5-10-22(15-20)11-7-20/h12-13H,3-11,14-15H2,1-2H3
• InChIKey: BDRYSFOIPGDRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• 别名: 5-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1619067
• LogD (pH = 7.4): -0.4099975
• Log P: 3.4860241
• 摩尔折射率: 96.7036 cm^3
• 极化性: 37.521915 Å^3
• 极化表面积: 15.71 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: 3.37
• LOG S: -3.36
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4