5-cyclopropanecarbonyl-1'-(pyrazine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 795345
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1nccnc1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H22N6O2/c26-17(13-1-2-13)25-8-3-14-16(23-12-22-14)19(25)4-9-24(10-5-19)18(27)15-11-20-6-7-21-15/h6-7,11-13H,1-5,8-10H2,(H,22,23)
• InChIKey: FCSVBUCXYWVHRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.552503
• LogD (pH = 7.4): -1.1100435
• Log P: -1.0979493
• 摩尔折射率: 97.748 cm^3
• 极化性: 37.11602 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.29
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2