2-ethyl-9-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 657358
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cc(=O)n3c([nH]2)cc(n3)C)CCC1=O
• InChI: InChI=1S/C19H27N5O2/c1-3-23-13-19(5-4-17(23)25)6-8-22(9-7-19)12-15-11-18(26)24-16(20-15)10-14(2)21-24/h10-11,20H,3-9,12-13H2,1-2H3
• InChIKey: RFMSBEWNVREQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.656293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9967489
• LogD (pH = 7.4): -0.2526875
• Log P: 0.3421973
• 摩尔折射率: 102.4187 cm^3
• 极化性: 38.034576 Å^3
• 极化表面积: 70.47 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: 0.88
• LOG S: -2.56
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3