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

• ChemBase编号: 713418
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCn1c(ncc1)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)CCCn2ccnc2C)CCC1=O)C
• InChI: InChI=1S/C21H35N5O2/c1-18-22-10-14-24(18)11-4-5-19(27)25-12-8-21(9-13-25)7-6-20(28)26(17-21)16-15-23(2)3/h10,14H,4-9,11-13,15-17H2,1-3H3
• InChIKey: GVGRVWKJGFTZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[4-(2-methylimidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -4.1188154
• LogD (pH = 7.4): -1.5956589
• Log P: -0.25122878
• 摩尔折射率: 110.686 cm^3
• 极化性: 42.705395 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.57
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7