8-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 407944
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CCC2(OC(=O)N(CC(c3ccccc3)C)C2)CC1
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C22H26N6O3/c1-16(17-5-3-2-4-6-17)12-27-14-22(31-21(27)30)7-9-26(10-8-22)13-18-11-19(29)28-20(25-18)23-15-24-28/h2-6,11,15-16H,7-10,12-14H2,1H3,(H,23,24,25)
• InChIKey: BBWFXXWAGNHQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.420322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17959483
• LogD (pH = 7.4): 1.668365
• Log P: 1.8812577
• 摩尔折射率: 118.4163 cm^3
• 极化性: 43.85394 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.67
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5