2-(dimethylamino)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 754225
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nn3c(c1)CNCC3)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C16H25N7O/c1-21(2)15-18-14(24)16(19-15)3-6-22(7-4-16)11-12-9-13-10-17-5-8-23(13)20-12/h9,17H,3-8,10-11H2,1-2H3,(H,18,19,24)
• InChIKey: FIPCDILKUBWWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.822344
• LogD (pH = 7.4): -1.6256679
• Log P: -1.0452235
• 摩尔折射率: 102.9358 cm^3
• 极化性: 34.951336 Å^3
• 极化表面积: 77.79 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: 5
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.59
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 3