8-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 854543
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n12c(nc(cc1N1CCC3(OC(=O)OC3)CC1)C(C)C)cc(n2)C
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C17H22N4O3/c1-11(2)13-9-15(21-14(18-13)8-12(3)19-21)20-6-4-17(5-7-20)10-23-16(22)24-17/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: HWDZTCNUVMBPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4869227
• LogD (pH = 7.4): 2.4872851
• Log P: 2.48729
• 摩尔折射率: 98.2599 cm^3
• 极化性: 33.66995 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.12
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2