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

• ChemBase编号: 680009
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(c1cccc2n1ncc2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H19N5O2/c26-18(17-7-3-4-14-8-11-21-25(14)17)24-12-9-20(10-13-24)19(27)22-15-5-1-2-6-16(15)23-20/h1-8,11,23H,9-10,12-13H2,(H,22,27)
• InChIKey: FGRPKDRGRDPERO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.17092
• LogD (pH = 7.4): 1.1710212
• Log P: 1.1710237
• 摩尔折射率: 114.7857 cm^3
• 极化性: 38.31594 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.59
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 1