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

• ChemBase编号: 592987
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C(=O)C)cc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)Cc2ccc(cc2)C(=O)C)CCC1=O)C
• InChI: InChI=1S/C22H33N3O2/c1-18(26)20-6-4-19(5-7-20)16-24-12-10-22(11-13-24)9-8-21(27)25(17-22)15-14-23(2)3/h4-7H,8-17H2,1-3H3
• InChIKey: PUZIUEWQGVVZPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.086916
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0172353
• LogD (pH = 7.4): -0.4912561
• Log P: 1.3754779
• 摩尔折射率: 110.1847 cm^3
• 极化性: 42.649178 Å^3
• 极化表面积: 43.86 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6