8-[2-(2,5-dimethylphenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 745750
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2cc(C)ccc2C)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-16-4-5-17(2)18(12-16)13-20(26)22-9-3-7-21(14-22)8-6-19(25)23(15-21)10-11-24/h4-5,12,24H,3,6-11,13-15H2,1-2H3
• InChIKey: UIEBGUDSENNSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,5-dimethylphenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(2,5-dimethylphenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2,5-dimethylphenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6285948
• LogD (pH = 7.4): 1.6285952
• Log P: 1.6285952
• 摩尔折射率: 102.364 cm^3
• 极化性: 39.376076 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4