1'-cyclopentanecarbonyl-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 348009
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C1CCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C1CCCC1
• InChI: InChI=1S/C17H26N4O3S/c1-25(23,24)21-9-6-14-15(19-12-18-14)17(21)7-10-20(11-8-17)16(22)13-4-2-3-5-13/h12-13H,2-11H2,1H3,(H,18,19)
• InChIKey: OAPHSAJLNKSTHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96342087
• LogD (pH = 7.4): -0.530064
• Log P: -0.51845306
• 摩尔折射率: 94.5663 cm^3
• 极化性: 37.314735 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.76
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1