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

• ChemBase编号: 745512
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C1CCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C1CCC1
• InChI: InChI=1S/C16H24N4O3S/c1-24(22,23)20-8-5-13-14(18-11-17-13)16(20)6-9-19(10-7-16)15(21)12-3-2-4-12/h11-12H,2-10H2,1H3,(H,17,18)
• InChIKey: YCKWJOQWYAMHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-cyclobutanecarbonyl-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-cyclobutanecarbonyl-5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(cyclobutylcarbonyl)-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): -1.4079893
• LogD (pH = 7.4): -0.9746326
• Log P: -0.96302176
• 摩尔折射率: 89.9653 cm^3
• 极化性: 35.48397 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: 0.48
• LOG S: -2.18
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1