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

• ChemBase编号: 344196
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)Cn2cnc(c2C)C)CCC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-16-17(2)25(15-21-16)13-19(27)23-9-7-20(8-10-23)6-5-18(26)24(14-20)12-11-22(3)4/h15H,5-14H2,1-4H3
• InChIKey: KYMUGGDVOPIKCS-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-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[2-(4,5-dimethylimidazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-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): -4.3746614
• LogD (pH = 7.4): -1.8166664
• Log P: -0.56903595
• 摩尔折射率: 106.5321 cm^3
• 极化性: 40.79041 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.55
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5