2-cyclopentyl-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: 507960
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C21H30N6O2/c1-15-22-20-23-16(12-19(29)27(20)24-15)13-25-10-8-21(9-11-25)7-6-18(28)26(14-21)17-4-2-3-5-17/h12,17,29H,2-11,13-14H2,1H3
• InChIKey: ALFUJRDEGWQZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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): 0.513719
• LogD (pH = 7.4): 1.6483927
• Log P: 1.6215141
• 摩尔折射率: 121.0593 cm^3
• 极化性: 42.08237 Å^3
• 极化表面积: 86.86 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.1
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 3