3-(pentan-2-yl)-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 608428
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cnn2c1nccc2)C
• InChI: InChI=1S/C19H25N5O3/c1-3-5-14(2)23-13-19(27-18(23)26)6-10-22(11-7-19)17(25)15-12-21-24-9-4-8-20-16(15)24/h4,8-9,12,14H,3,5-7,10-11,13H2,1-2H3
• InChIKey: PTHVZEDWRHFJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.316671
• LogD (pH = 7.4): 1.3166745
• Log P: 1.3166745
• 摩尔折射率: 110.2043 cm^3
• 极化性: 37.830753 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.17
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4