5-methanesulfonyl-1'-[(1-methyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 331125
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(Cc1n(ccn1)C)CC2
• Canonical SMILES: Cn1ccnc1CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H24N6O2S/c1-20-10-6-17-14(20)11-21-8-4-16(5-9-21)15-13(18-12-19-15)3-7-22(16)25(2,23)24/h6,10,12H,3-5,7-9,11H2,1-2H3,(H,18,19)
• InChIKey: OXRQGRMCWYDBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-[(1-methyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-[(1-methylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7458332
• LogD (pH = 7.4): -1.5687134
• Log P: -1.5114354
• 摩尔折射率: 95.485 cm^3
• 极化性: 37.30624 Å^3
• 极化表面积: 87.12 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: -0.53
• LOG S: -1.71
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2