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

• ChemBase编号: 382916
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1c(O)cccc1)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)Cc2ccccc2O)CCC1=O)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)12-13-24-16-21(10-8-19(24)26)9-5-11-23(15-21)20(27)14-17-6-3-4-7-18(17)25/h3-4,6-7,25H,5,8-16H2,1-2H3
• InChIKey: HPNJIFMMHVYFJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.347181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8458998
• LogD (pH = 7.4): -0.0955442
• Log P: 0.7184631
• 摩尔折射率: 105.9893 cm^3
• 极化性: 41.041927 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.36
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5