methyl 9-{2-cyano-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 339263
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(nc(c1)C#N)CCN(C2)C1CCC2(CCN(C(=O)OC)CC2)CC1
• Canonical SMILES: COC(=O)N1CCC2(CC1)CCC(CC2)N1CCn2c(C1)cc(n2)C#N
• InChI: InChI=1S/C19H27N5O2/c1-26-18(25)22-8-6-19(7-9-22)4-2-16(3-5-19)23-10-11-24-17(14-23)12-15(13-20)21-24/h12,16H,2-11,14H2,1H3
• InChIKey: RYQGDMGJOWYNEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-{2-cyano-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: methyl 9-{2-cyano-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-azaspiro[5.5]undecane-3-carboxylate
• 别名: methyl 9-(2-cyano-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-3-azaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06411761
• LogD (pH = 7.4): 1.5189312
• Log P: 1.8085513
• 摩尔折射率: 109.2198 cm^3
• 极化性: 37.77946 Å^3
• 极化表面积: 74.39 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: 0
• Log P: 0.93
• LOG S: -1.86
• 极化表面积: 74.39 Å^2
• 可自由旋转的化学键: 2