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

• ChemBase编号: 765404
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CN(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CN(C)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-4-23-16-21(10-12-24(13-11-21)19(25)15-22(2)3)14-18(20(23)26)17-8-6-5-7-9-17/h5-9,18H,4,10-16H2,1-3H3
• InChIKey: IVOQXPZMVXZIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)acetyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)acetyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N,N-dimethylglycyl)-2-ethyl-4-phenyl-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): -0.76368034
• LogD (pH = 7.4): 0.87324065
• Log P: 1.2267039
• 摩尔折射率: 104.2685 cm^3
• 极化性: 40.43544 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: 2.07
• LOG S: -3.57
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4