4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 719170
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCN(C1)Cc1cc(c(cc1)OCC)CO)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H33N3O3/c1-4-27-19-6-5-17(13-18(19)15-25)14-24-12-11-23(3)21(16-24)8-7-20(26)22(2)10-9-21/h5-6,13,25H,4,7-12,14-16H2,1-3H3
• InChIKey: HPQIUPJZUSLTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-ethoxy-3-(hydroxymethyl)benzyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.673584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4555717
• LogD (pH = 7.4): -0.8287448
• Log P: 0.70958644
• 摩尔折射率: 108.2893 cm^3
• 极化性: 42.04102 Å^3
• 极化表面积: 56.25 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: 0.54
• LOG S: -2.4
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5