5-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane

• ChemBase编号: 372164
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C12(Oc3c(cc(CN4CCCC4)cc3)OC)CN(CC1)CCC2
• Canonical SMILES: COc1cc(ccc1OC12CCCN(C2)CC1)CN1CCCC1
• InChI: InChI=1S/C19H28N2O2/c1-22-18-13-16(14-20-9-2-3-10-20)5-6-17(18)23-19-7-4-11-21(15-19)12-8-19/h5-6,13H,2-4,7-12,14-15H2,1H3
• InChIKey: BPFIPCJWXGVIGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• 别名: 5-[2-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): -3.9112663
• LogD (pH = 7.4): -0.7744167
• Log P: 2.30151
• 摩尔折射率: 93.0844 cm^3
• 极化性: 36.489697 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: 2.27
• LOG S: -2.44
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5