2-(1H-imidazol-1-yl)-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 372481
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)Cn1cncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)Cn1cncc1
• InChI: InChI=1S/C16H22N6O3S/c1-26(24,25)22-6-2-13-15(19-11-18-13)16(22)3-7-21(8-4-16)14(23)10-20-9-5-17-12-20/h5,9,11-12H,2-4,6-8,10H2,1H3,(H,18,19)
• InChIKey: WEIQEQYKLISXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-(1H-imidazol-1-ylacetyl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.376383
• LogD (pH = 7.4): -2.4785933
• Log P: -2.4076056
• 摩尔折射率: 95.3155 cm^3
• 极化性: 37.132244 Å^3
• 极化表面积: 104.19 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.64
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 2