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

• ChemBase编号: 350448
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)C1CCCC1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)C1CCCC1)nc[nH]2
• InChI: InChI=1S/C16H26N4O2S/c1-23(21,22)20-9-6-14-15(18-12-17-14)16(20)7-10-19(11-8-16)13-4-2-3-5-13/h12-13H,2-11H2,1H3,(H,17,18)
• InChIKey: LAXKPOFIPJBTJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1230175
• LogD (pH = 7.4): -1.1560873
• Log P: -0.059579093
• 摩尔折射率: 90.1071 cm^3
• 极化性: 35.749313 Å^3
• 极化表面积: 69.3 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: 1.17
• LOG S: -1.66
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1