2-[2-(dimethylamino)ethyl]-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 740312
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COc1c(O)cccc1)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)COc2ccccc2O)CCC1=O)C
• InChI: InChI=1S/C21H31N3O4/c1-22(2)12-13-24-16-21(10-8-19(24)26)9-5-11-23(15-21)20(27)14-28-18-7-4-3-6-17(18)25/h3-4,6-7,25H,5,8-16H2,1-2H3
• InChIKey: CIIWPOWVTNTWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.94052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1647143
• LogD (pH = 7.4): -0.41053078
• Log P: 0.5306069
• 摩尔折射率: 107.2295 cm^3
• 极化性: 41.735706 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.56
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6