5-methanesulfonyl-1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 534833
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1nnc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O2S/c1-12-3-4-14(20-19-12)21-9-6-16(7-10-21)15-13(17-11-18-15)5-8-22(16)25(2,23)24/h3-4,11H,5-10H2,1-2H3,(H,17,18)
• InChIKey: OSHYPNFMYQNNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(6-methylpyridazin-3-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(6-methylpyridazin-3-yl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4734752
• LogD (pH = 7.4): -1.0068277
• Log P: -0.9947754
• 摩尔折射率: 96.8038 cm^3
• 极化性: 36.50035 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.09
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 1