1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 387279
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1n2c(cc1CN1CCC3(C(=O)Nc4c(N3)cccc4)CC1)CNCC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H24N6O/c26-18-19(22-17-4-2-1-3-16(17)21-18)5-8-24(9-6-19)13-14-11-15-12-20-7-10-25(15)23-14/h1-4,11,20,22H,5-10,12-13H2,(H,21,26)
• InChIKey: LSYLDFGSJQKJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97375
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1124573
• LogD (pH = 7.4): -0.3463959
• Log P: 0.18064669
• 摩尔折射率: 114.1969 cm^3
• 极化性: 38.264874 Å^3
• 极化表面积: 74.22 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: 4
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.94
• 极化表面积: 74.22 Å^2
• 可自由旋转的化学键: 2