2-(dimethylamino)-8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 607174
• 分子式: C14H23N7O
• 平均质量: 305.37872
• 单一同位素质量: 305.19640839
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1ncnn1CC)CC2)N(C)C
• Canonical SMILES: CCn1ncnc1CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C14H23N7O/c1-4-21-11(15-10-16-21)9-20-7-5-14(6-8-20)12(22)17-13(18-14)19(2)3/h10H,4-9H2,1-3H3,(H,17,18,22)
• InChIKey: BRBVVXDTEMFYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1757653
• LogD (pH = 7.4): -0.7702081
• Log P: -0.6900656
• 摩尔折射率: 95.5512 cm^3
• 极化性: 31.45557 Å^3
• 极化表面积: 78.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.53
• 极化表面积: 78.65 Å^2
• 可自由旋转的化学键: 4