9-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 692792
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)Cn2cnc(c2C)C)CCC1=O)C
• InChI: InChI=1S/C21H35N5O2/c1-17-18(2)26(16-22-17)14-20(28)24-12-8-21(9-13-24)7-6-19(27)25(15-21)11-5-10-23(3)4/h16H,5-15H2,1-4H3
• InChIKey: GLZFXFQNBFFMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[2-(4,5-dimethylimidazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.83
• 极化表面积: 61.68 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.7837477
• LogD (pH = 7.4): -2.5496244
• Log P: -0.50907624
• 摩尔折射率: 111.3975 cm^3
• 极化性: 42.628895 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6