2-[2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 712673
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1c(OCCO)cccc1)CC2
• Canonical SMILES: OCCOc1ccccc1CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C19H31N3O2/c1-20-11-12-21(2)19(16-20)7-9-22(10-8-19)15-17-5-3-4-6-18(17)24-14-13-23/h3-6,23H,7-16H2,1-2H3
• InChIKey: ODFGWUYXSUPXEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]ethanol
• 别名: 2-{2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4345307
• LogD (pH = 7.4): -2.305299
• Log P: 0.8645637
• 摩尔折射率: 98.747 cm^3
• 极化性: 38.689697 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.23
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5