1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-hydroxy-3-(2-methylphenoxy)propan-1-one

• ChemBase编号: 531782
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)C(COc2c(C)cccc2)O)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)C(COc1ccccc1C)O)C
• InChI: InChI=1S/C20H31N3O3/c1-16-6-4-5-7-18(16)26-14-17(24)19(25)23-10-8-20(9-11-23)15-21(2)12-13-22(20)3/h4-7,17,24H,8-15H2,1-3H3
• InChIKey: KEQYLJDZTFYXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-hydroxy-3-(2-methylphenoxy)propan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-hydroxy-3-(2-methylphenoxy)propan-1-one
• 别名: 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-3-(2-methylphenoxy)-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 12.380197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4303374
• LogD (pH = 7.4): -0.827299
• Log P: 0.76693743
• 摩尔折射率: 102.691 cm^3
• 极化性: 40.134872 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.25
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4