[2-(2-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)ethyl]dimethylamine

• ChemBase编号: 427403
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(Cc2c(OCCN(C)C)cccc2)CCC2(CC1)CCNCC2
• Canonical SMILES: CN(CCOc1ccccc1CN1CCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C20H33N3O/c1-22(2)15-16-24-19-6-4-3-5-18(19)17-23-13-9-20(10-14-23)7-11-21-12-8-20/h3-6,21H,7-17H2,1-2H3
• InChIKey: UJEPZVOZMSUABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)ethyl]dimethylamine
• IUPAC传统名: [2-(2-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}phenoxy)ethyl]dimethylamine
• 别名: 2-[2-(3,9-diazaspiro[5.5]undec-3-ylmethyl)phenoxy]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.35169
• LogD (pH = 7.4): -3.544295
• Log P: 2.073104
• 摩尔折射率: 101.4789 cm^3
• 极化性: 39.939014 Å^3
• 极化表面积: 27.74 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: 2.15
• LOG S: -2.44
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 6