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

• ChemBase编号: 836602
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)c1nccnc1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H20N6O3S/c1-26(24,25)22-7-2-12-14(20-11-19-12)16(22)3-8-21(9-4-16)15(23)13-10-17-5-6-18-13/h5-6,10-11H,2-4,7-9H2,1H3,(H,19,20)
• InChIKey: ROWZQUIPXYAKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(pyrazine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(pyrazine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(methylsulfonyl)-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: 12.337816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.827674
• LogD (pH = 7.4): -2.3943176
• Log P: -2.3827066
• 摩尔折射率: 93.9498 cm^3
• 极化性: 36.489647 Å^3
• 极化表面积: 112.15 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: 6
• 质子供体: 1
• Log P: -1.31
• LOG S: -2.14
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 1