1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methanesulfonylethan-1-one

• ChemBase编号: 520557
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CS(=O)(=O)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O4S/c1-26(24,25)10-14(22)20-8-5-17(6-9-20)15-13(18-11-19-15)4-7-21(17)16(23)12-2-3-12/h11-12H,2-10H2,1H3,(H,18,19)
• InChIKey: PXBQXGLBGXUTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methanesulfonylethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methanesulfonylethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-[(methylsulfonyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 8.551869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5006433
• LogD (pH = 7.4): -2.0873976
• Log P: -2.0457044
• 摩尔折射率: 95.4882 cm^3
• 极化性: 37.439472 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -3.37
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3