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

• ChemBase编号: 505776
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)c(cc(cc1)C)O
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2ccc(cc2O)C)CCC1=O)C
• InChI: InChI=1S/C21H31N3O3/c1-16-4-5-17(18(25)14-16)20(27)23-10-8-21(9-11-23)7-6-19(26)24(15-21)13-12-22(2)3/h4-5,14,25H,6-13,15H2,1-3H3
• InChIKey: JXZXDTIVKYXPNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.060718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.798726
• LogD (pH = 7.4): 0.9099109
• Log P: 1.2879972
• 摩尔折射率: 107.1331 cm^3
• 极化性: 40.753365 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.41
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4