5-(benzyloxy)-2-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)phenol

• ChemBase编号: 419196
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C12(N(CCN(C1)Cc1c(cc(OCc3ccccc3)cc1)O)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)Cc1ccc(cc1O)OCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-25-12-10-24(11-13-25)19-27(15-14-26(24)2)17-21-8-9-22(16-23(21)28)29-18-20-6-4-3-5-7-20/h3-9,16,28H,10-15,17-19H2,1-2H3
• InChIKey: WZVXDVGIHPEGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzyloxy)-2-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)phenol
• IUPAC传统名: 5-(benzyloxy)-2-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)phenol
• 别名: 5-(benzyloxy)-2-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.203312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6243773
• LogD (pH = 7.4): -0.8678932
• Log P: 1.5934707
• 摩尔折射率: 119.0482 cm^3
• 极化性: 46.44239 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: 2.83
• LOG S: -2.91
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5