[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](oxan-4-ylmethyl)amine

• ChemBase编号: 339678
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C12(Oc3ccc(cc3)CNCC3CCOCC3)CN(CC1)CCC2
• Canonical SMILES: O1CCC(CC1)CNCc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C20H30N2O2/c1-8-20(9-11-22(10-1)16-20)24-19-4-2-17(3-5-19)14-21-15-18-6-12-23-13-7-18/h2-5,18,21H,1,6-16H2
• InChIKey: CVGDQKAGTGCDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](oxan-4-ylmethyl)amine
• IUPAC传统名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](oxan-4-ylmethyl)amine
• 别名: 1-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5559297
• LogD (pH = 7.4): -2.7423363
• Log P: 2.0921228
• 摩尔折射率: 97.079 cm^3
• 极化性: 38.34902 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.49
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6