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

• ChemBase编号: 494143
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(N(C)C)ccc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCC1=O)CCN(CC2)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C22H34N4O2/c1-23(2)14-15-26-17-22(9-8-20(26)27)10-12-25(13-11-22)21(28)18-6-5-7-19(16-18)24(3)4/h5-7,16H,8-15,17H2,1-4H3
• InChIKey: BKSDDZYYJAOVJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5795094
• LogD (pH = 7.4): 0.18301404
• Log P: 1.28247
• 摩尔折射率: 114.5396 cm^3
• 极化性: 43.199688 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.87
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5