2-(dimethylamino)-8-(1H-imidazol-4-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 843913
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc[nH]c1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1c[nH]cn1)C
• InChI: InChI=1S/C13H20N6O/c1-18(2)12-16-11(20)13(17-12)3-5-19(6-4-13)8-10-7-14-9-15-10/h7,9H,3-6,8H2,1-2H3,(H,14,15)(H,16,17,20)
• InChIKey: IULFPLGZAKKDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-(1H-imidazol-4-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-(1H-imidazol-4-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(1H-imidazol-4-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 12.662692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0486996
• LogD (pH = 7.4): -1.216498
• Log P: -0.89837855
• 摩尔折射率: 75.8307 cm^3
• 极化性: 28.724329 Å^3
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.65
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 3