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

• ChemBase编号: 705634
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1)c1c(C)cccc1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2ccccc2C)CCC1=O)C
• InChI: InChI=1S/C21H31N3O2/c1-17-6-4-5-7-18(17)20(26)23-12-10-21(11-13-23)9-8-19(25)24(16-21)15-14-22(2)3/h4-7H,8-16H2,1-3H3
• InChIKey: HHGCETHIHRHQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(2-methylbenzoyl)-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): -1.1668296
• LogD (pH = 7.4): 0.5884843
• Log P: 1.6878475
• 摩尔折射率: 105.1522 cm^3
• 极化性: 40.142094 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: 1.25
• LOG S: -2.87
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4