8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 676962
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(N=C(NC2=O)N(C)C)CC1
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C16H22N6O2/c1-21(2)15-17-14(24)16(18-15)6-8-22(9-7-16)13(23)12-10-4-3-5-11(10)19-20-12/h3-9H2,1-2H3,(H,19,20)(H,17,18,24)
• InChIKey: ZAOMEMPTEQNBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 12.977551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41262624
• LogD (pH = 7.4): -0.050287567
• Log P: -0.04297125
• 摩尔折射率: 89.9553 cm^3
• 极化性: 32.892334 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.11
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 2