[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](methyl)[(3-methyloxetan-3-yl)methyl]amine

• ChemBase编号: 778797
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C12(Oc3ccc(CN(CC4(COC4)C)C)cc3)CN(CC1)CCC2
• Canonical SMILES: CN(CC1(C)COC1)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C20H30N2O2/c1-19(15-23-16-19)13-21(2)12-17-4-6-18(7-5-17)24-20-8-3-10-22(14-20)11-9-20/h4-7H,3,8-16H2,1-2H3
• InChIKey: AIHFIOPMEHVLRW-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](methyl)[(3-methyloxetan-3-yl)methyl]amine
• IUPAC传统名: [(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl](methyl)[(3-methyloxetan-3-yl)methyl]amine
• 别名: 1-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3690395
• LogD (pH = 7.4): -1.6790036
• Log P: 2.275849
• 摩尔折射率: 97.2618 cm^3
• 极化性: 38.348988 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 2.34
• LOG S: -2.6
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6