2-[2-(dimethylamino)ethyl]-9-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 854947
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(C(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)C)c(ncc1)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)C(n2ccnc2C)C)CCC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-16(25-12-9-21-17(25)2)19(27)23-10-7-20(8-11-23)6-5-18(26)24(15-20)14-13-22(3)4/h9,12,16H,5-8,10-11,13-15H2,1-4H3
• InChIKey: YTJJGTJXRDQWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[2-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-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): -4.062333
• LogD (pH = 7.4): -1.5166874
• Log P: -0.20813848
• 摩尔折射率: 105.7255 cm^3
• 极化性: 40.865864 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: 0.22
• LOG S: -3.44
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5