8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 770231
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n1n2c(cc1CN1CCC3(OC(=O)OC3)CC1)CNCC2
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H20N4O3/c19-13-20-10-14(21-13)1-4-17(5-2-14)9-11-7-12-8-15-3-6-18(12)16-11/h7,15H,1-6,8-10H2
• InChIKey: ZERFPVQHGQHVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-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: 1
• LogD (pH = 5.5): -4.5279546
• LogD (pH = 7.4): -1.1374224
• Log P: -0.13848054
• 摩尔折射率: 86.5584 cm^3
• 极化性: 29.682413 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: -1.42
• LOG S: 0.53
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2