8-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 845368
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n12c(nc(cc1N1CCC3(OC(=O)NC3)CC1)c1ccccc1)cc(n2)C
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-14-11-17-22-16(15-5-3-2-4-6-15)12-18(25(17)23-14)24-9-7-20(8-10-24)13-21-19(26)27-20/h2-6,11-12H,7-10,13H2,1H3,(H,21,26)
• InChIKey: OFVSIWOVSHDBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.711903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.415993
• LogD (pH = 7.4): 2.4163067
• Log P: 2.4163127
• 摩尔折射率: 111.181 cm^3
• 极化性: 39.565266 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2