2-[2-(dimethylamino)ethyl]-8-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 828632
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)Cc2n[nH]c(=O)[nH]2)CCC1=O)C
• InChI: InChI=1S/C17H28N6O3/c1-21(2)8-9-23-12-17(6-4-14(23)24)5-3-7-22(11-17)15(25)10-13-18-16(26)20-19-13/h3-12H2,1-2H3,(H2,18,19,20,26)
• InChIKey: PMNMSLULKXYCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.76718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8133678
• LogD (pH = 7.4): -2.0878239
• Log P: -1.6648626
• 摩尔折射率: 96.1525 cm^3
• 极化性: 36.950768 Å^3
• 极化表面积: 97.35 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: 5
• 质子供体: 2
• Log P: -1.41
• LOG S: -1.96
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5