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

• ChemBase编号: 471348
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-23-14-20(27-19(23)26)8-11-24(12-9-20)18-13-16(15-5-3-2-4-6-15)22-17-7-10-21-25(17)18/h2-7,10,13H,8-9,11-12,14H2,1H3
• InChIKey: HXMLHPRCUREQSX-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5085802
• LogD (pH = 7.4): 2.508618
• Log P: 2.5086186
• 摩尔折射率: 111.4862 cm^3
• 极化性: 39.64531 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 2.29
• LOG S: -3.81
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2