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

• ChemBase编号: 674586
• 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)CCN(C)C)CC1)c1c(cc(cc1)C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2ccc(cc2C)C)CCC1=O)C
• InChI: InChI=1S/C22H33N3O2/c1-17-5-6-19(18(2)15-17)21(27)24-11-9-22(10-12-24)8-7-20(26)25(16-22)14-13-23(3)4/h5-6,15H,7-14,16H2,1-4H3
• InChIKey: FNIUQLSEHZEBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(2,4-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(2,4-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(2,4-dimethylbenzoyl)-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): -0.6534083
• LogD (pH = 7.4): 1.1019057
• Log P: 2.201269
• 摩尔折射率: 110.1934 cm^3
• 极化性: 41.906605 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: 1.71
• LOG S: -3.37
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4