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

• ChemBase编号: 776389
• 分子式: C16H28N4O2S2
• 平均质量: 372.54912
• 单一同位素质量: 372.16536816
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CCC(SC)C
• Canonical SMILES: CSC(CCN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C
• InChI: InChI=1S/C16H28N4O2S2/c1-13(23-2)4-8-19-10-6-16(7-11-19)15-14(17-12-18-15)5-9-20(16)24(3,21)22/h12-13H,4-11H2,1-3H3,(H,17,18)
• InChIKey: OGHBVPVRWNEXFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2276769
• LogD (pH = 7.4): -1.2541298
• Log P: -0.09324757
• 摩尔折射率: 99.9992 cm^3
• 极化性: 39.535816 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.89
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4