dimethyl[2-(2-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)ethyl]amine

• ChemBase编号: 438551
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(Cc2c(OCCN(C)C)cccc2)CCC2(CC1)CCOCC2
• Canonical SMILES: CN(CCOc1ccccc1CN1CCC2(CC1)CCOCC2)C
• InChI: InChI=1S/C20H32N2O2/c1-21(2)13-16-24-19-6-4-3-5-18(19)17-22-11-7-20(8-12-22)9-14-23-15-10-20/h3-6H,7-17H2,1-2H3
• InChIKey: GKEMKYHKJKGOGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)ethyl]amine
• 别名: N,N-dimethyl-2-[2-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)phenoxy]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7540088
• LogD (pH = 7.4): -0.38925448
• Log P: 2.3905318
• 摩尔折射率: 99.798 cm^3
• 极化性: 39.083572 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: 2.11
• LOG S: -2.42
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6