7-(propan-2-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 615503
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c2n(nc1CN1CC3(C(=O)N(C(C)C)CCC3)CC1)cccn2
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1nn2c(n1)nccc2)C
• InChI: InChI=1S/C17H24N6O/c1-13(2)22-8-3-5-17(15(22)24)6-10-21(12-17)11-14-19-16-18-7-4-9-23(16)20-14/h4,7,9,13H,3,5-6,8,10-12H2,1-2H3
• InChIKey: DNIXOXHRJRSRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.028312828
• LogD (pH = 7.4): 1.4066118
• Log P: 1.5578724
• 摩尔折射率: 103.4386 cm^3
• 极化性: 34.905323 Å^3
• 极化表面积: 66.63 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: 0.93
• LOG S: -2.39
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3