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

• ChemBase编号: 856139
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C(c2ccccc2C)N(C)C)CCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-5-24-16-22(11-10-19(24)26)12-14-25(15-13-22)21(27)20(23(3)4)18-9-7-6-8-17(18)2/h6-9,20H,5,10-16H2,1-4H3
• InChIKey: XVLTVBQGCSURSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(dimethylamino)(2-methylphenyl)acetyl]-2-ethyl-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): 0.056331765
• LogD (pH = 7.4): 1.6728283
• Log P: 1.9997644
• 摩尔折射率: 108.9981 cm^3
• 极化性: 42.198334 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4