2-[2-(dimethylamino)ethyl]-8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 450432
• 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)CN(C(=O)CCCn1c(ncc1)C)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CCCn2ccnc2C)CCC1=O)C
• InChI: InChI=1S/C21H35N5O2/c1-18-22-10-13-24(18)11-4-6-19(27)25-12-5-8-21(16-25)9-7-20(28)26(17-21)15-14-23(2)3/h10,13H,4-9,11-12,14-17H2,1-3H3
• InChIKey: ONTVETRQNIYPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-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): -3.962908
• LogD (pH = 7.4): -1.4397511
• Log P: -0.09532132
• 摩尔折射率: 110.532 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: 0.39
• LOG S: -2.37
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7