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

• ChemBase编号: 582155
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(c1c(c(ccc1)C)C)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2cccc(c2C)C)CCC1=O)C
• InChI: InChI=1S/C22H33N3O2/c1-17-6-5-7-19(18(17)2)21(27)24-12-10-22(11-13-24)9-8-20(26)25(16-22)15-14-23(3)4/h5-7H,8-16H2,1-4H3
• InChIKey: XUTCXEPNEXXCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(2,3-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(2,3-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(2,3-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: 41.906536 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