5-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane

• ChemBase编号: 561381
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: c1(c(cc(cc1OC)OC12CN(CC1)CCC2)Cl)CN1CCCC1
• Canonical SMILES: COc1cc(cc(c1CN1CCCC1)Cl)OC12CCCN(C2)CC1
• InChI: InChI=1S/C19H27ClN2O2/c1-23-18-12-15(24-19-5-4-9-22(14-19)10-6-19)11-17(20)16(18)13-21-7-2-3-8-21/h11-12H,2-10,13-14H2,1H3
• InChIKey: GLFVJOYIVWJUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• 别名: 5-[3-chloro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3913338
• LogD (pH = 7.4): 0.5038128
• Log P: 2.9055548
• 摩尔折射率: 97.8892 cm^3
• 极化性: 38.35727 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.57
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5