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

• ChemBase编号: 820308
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C18H25N5O2S/c1-14-4-3-5-15(21-14)12-22-10-7-18(8-11-22)17-16(19-13-20-17)6-9-23(18)26(2,24)25/h3-5,13H,6-12H2,1-2H3,(H,19,20)
• InChIKey: JPEVDDCXMPIQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-[(6-methylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-[(6-methylpyridin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(6-methylpyridin-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: 12.337824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2431183
• LogD (pH = 7.4): -0.80028856
• Log P: -0.6946382
• 摩尔折射率: 100.2189 cm^3
• 极化性: 39.565975 Å^3
• 极化表面积: 82.19 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: 0.08
• LOG S: -1.01
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2