2-[2-(dimethylamino)ethyl]-9-[2-(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 345787
• 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)CCN(C(=O)Cc1ccc(cc1)O)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)Cc2ccc(cc2)O)CCC1=O)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)13-14-24-16-21(8-7-19(24)26)9-11-23(12-10-21)20(27)15-17-3-5-18(25)6-4-17/h3-6,25H,7-16H2,1-2H3
• InChIKey: RJQABQNKFJBBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[2-(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[2-(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.535897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0025558
• LogD (pH = 7.4): -0.2503104
• Log P: 0.6221658
• 摩尔折射率: 106.1433 cm^3
• 极化性: 41.04173 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: 1.06
• LOG S: -2.25
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5