3-methyl-7-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 735231
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(cnn1cc(cn2)CN1CC2(OC(=O)N(C2)C)CC1)c1ccccc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-23-13-20(27-19(23)26)7-8-24(14-20)11-15-9-21-18-17(10-22-25(18)12-15)16-5-3-2-4-6-16/h2-6,9-10,12H,7-8,11,13-14H2,1H3
• InChIKey: BOXYCQVXEFPDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3981583
• LogD (pH = 7.4): 1.3140279
• Log P: 1.8068703
• 摩尔折射率: 111.8536 cm^3
• 极化性: 40.034775 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.34
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3