2-ethyl-8-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 451978
• 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)CN1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2cc(=O)n3c([nH]2)cc(n3)C)CCC1=O
• InChI: InChI=1S/C19H27N5O2/c1-3-23-13-19(7-5-17(23)25)6-4-8-22(12-19)11-15-10-18(26)24-16(20-15)9-14(2)21-24/h9-10,20H,3-8,11-13H2,1-2H3
• InChIKey: MGHJTISNTKZKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.656208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7350569
• LogD (pH = 7.4): -0.015333667
• Log P: 0.49810475
• 摩尔折射率: 102.2647 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: 1.01
• LOG S: -2.67
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3