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

• ChemBase编号: 601412
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN2CCC3(OC(=O)NC3)CC2)CC1)C
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1nn2c(c1)CN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C15H23N5O4S/c1-25(22,23)19-6-7-20-13(10-19)8-12(17-20)9-18-4-2-15(3-5-18)11-16-14(21)24-15/h8H,2-7,9-11H2,1H3,(H,16,21)
• InChIKey: CBZZTDLTVVMYIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.640154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.286318
• LogD (pH = 7.4): -1.9124857
• Log P: -1.76266
• 摩尔折射率: 101.6751 cm^3
• 极化性: 35.91542 Å^3
• 极化表面积: 96.77 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: -0.8
• LOG S: -1.51
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 2