1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 485364
• 分子式: C14H20N8O3S
• 平均质量: 380.4254
• 单一同位素质量: 380.13790754
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)Cn1cnnn1
• InChI: InChI=1S/C14H20N8O3S/c1-26(24,25)22-5-2-11-13(16-9-15-11)14(22)3-6-20(7-4-14)12(23)8-21-10-17-18-19-21/h9-10H,2-8H2,1H3,(H,15,16)
• InChIKey: ZRHFNXRMLBRRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 5-(methylsulfonyl)-1'-(1H-tetrazol-1-ylacetyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.578313
• LogD (pH = 7.4): -3.1449568
• Log P: -3.1333458
• 摩尔折射率: 104.9406 cm^3
• 极化性: 35.492546 Å^3
• 极化表面积: 129.97 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: 7
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.33
• 极化表面积: 129.97 Å^2
• 可自由旋转的化学键: 2