5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrazin-2-ol

• ChemBase编号: 435427
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cnc(cn1)O)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H22N6O3/c26-15-10-20-14(9-21-15)18(28)24-7-4-19(5-8-24)16-13(22-11-23-16)3-6-25(19)17(27)12-1-2-12/h9-12H,1-8H2,(H,21,26)(H,22,23)
• InChIKey: WEVRFYCCBHTKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrazin-2-ol
• IUPAC传统名: 5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrazin-2-ol
• 别名: 5-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.695179
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2616378
• LogD (pH = 7.4): -0.82131
• Log P: -0.8070571
• 摩尔折射率: 100.0424 cm^3
• 极化性: 37.76813 Å^3
• 极化表面积: 115.31 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: 2
• Log P: -1.39
• LOG S: -2.11
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 2