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

• ChemBase编号: 754433
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CN(C)C)CC2
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C
• InChI: InChI=1S/C15H25N5O3S/c1-18(2)10-13(21)19-8-5-15(6-9-19)14-12(16-11-17-14)4-7-20(15)24(3,22)23/h11H,4-10H2,1-3H3,(H,16,17)
• InChIKey: DAVBVLODSREVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-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-(dimethylamino)-1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: N,N-dimethyl-2-[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 12.337823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.731239
• LogD (pH = 7.4): -2.6609619
• Log P: -2.2958882
• 摩尔折射率: 91.3941 cm^3
• 极化性: 35.897182 Å^3
• 极化表面积: 89.61 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: -0.47
• LOG S: -2.7
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2