2-[2-(dimethylamino)ethyl]-9-[2-(2,5-dimethylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 457164
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(ccc(c1)C)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)Cc2cc(C)ccc2C)CCC1=O)C
• InChI: InChI=1S/C23H35N3O2/c1-18-5-6-19(2)20(15-18)16-22(28)25-11-9-23(10-12-25)8-7-21(27)26(17-23)14-13-24(3)4/h5-6,15H,7-14,16-17H2,1-4H3
• InChIKey: CPEHQVGSWSEGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[2-(2,5-dimethylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[2-(2,5-dimethylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(2,5-dimethylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67324275
• LogD (pH = 7.4): 1.0820711
• Log P: 2.1814342
• 摩尔折射率: 114.2448 cm^3
• 极化性: 43.965416 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.33
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5