8-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 477380
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H23N5O3/c22-14(2-1-12-9-13-10-17-5-8-21(13)19-12)20-6-3-16(4-7-20)11-18-15(23)24-16/h9,17H,1-8,10-11H2,(H,18,23)
• InChIKey: WLSKSGDMDNWELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.725406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4062004
• LogD (pH = 7.4): -1.7323819
• Log P: -1.2938673
• 摩尔折射率: 97.5881 cm^3
• 极化性: 33.51613 Å^3
• 极化表面积: 88.49 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: 2
• Log P: -0.66
• LOG S: -2.38
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3