8-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 689701
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c(n3nccc3)cc(cc1C)C)CC2)N(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C21H28N6O/c1-15-12-16(2)17(18(13-15)27-9-5-8-22-27)14-26-10-6-21(7-11-26)19(28)23-20(24-21)25(3)4/h5,8-9,12-13H,6-7,10-11,14H2,1-4H3,(H,23,24,28)
• InChIKey: QFVVUNSHAPBVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2552905
• LogD (pH = 7.4): 0.52986526
• Log P: 2.2512808
• 摩尔折射率: 111.8422 cm^3
• 极化性: 42.486656 Å^3
• 极化表面积: 65.76 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.82
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 4