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

• ChemBase编号: 664426
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CC1CCCC1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)CC1CCCC1)nc[nH]2
• InChI: InChI=1S/C17H28N4O2S/c1-24(22,23)21-9-6-15-16(19-13-18-15)17(21)7-10-20(11-8-17)12-14-4-2-3-5-14/h13-14H,2-12H2,1H3,(H,18,19)
• InChIKey: ALXXEQFPIHTXBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.051007
• LogD (pH = 7.4): -1.1463151
• Log P: 0.25543365
• 摩尔折射率: 94.8379 cm^3
• 极化性: 37.585693 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.22
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2