3-methyl-7-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 433960
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(cnn1cc(cn2)CN1CC2(OC(=O)N(C2)C)CCC1)c1ccccc1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-24-14-21(28-20(24)27)8-5-9-25(15-21)12-16-10-22-19-18(11-23-26(19)13-16)17-6-3-2-4-7-17/h2-4,6-7,10-11,13H,5,8-9,12,14-15H2,1H3
• InChIKey: MIAACKNSBRZWQE-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[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 极化性: 41.87744 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17180145
• LogD (pH = 7.4): 1.8682952
• Log P: 2.324233
• 摩尔折射率: 116.4982 cm^3

Provided by Chembridge

• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.77