2-(cyclopropylmethyl)-9-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 716716
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C20H28N6O2/c1-14-21-19-22-16(10-18(28)26(19)23-14)12-24-8-6-20(7-9-24)5-4-17(27)25(13-20)11-15-2-3-15/h10,15,28H,2-9,11-13H2,1H3
• InChIKey: QIWIRFLENQBSMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.603145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.009083737
• LogD (pH = 7.4): 1.1255897
• Log P: 1.0987111
• 摩尔折射率: 116.5881 cm^3
• 极化性: 40.246735 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.49
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4