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

• ChemBase编号: 368300
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C(C)(C)C)CC2
• Canonical SMILES: O=C(C(C)(C)C)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-15(2,3)14(21)19-9-6-16(7-10-19)13-12(17-11-18-13)5-8-20(16)24(4,22)23/h11H,5-10H2,1-4H3,(H,17,18)
• InChIKey: JGURNXSOHAPRTA-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}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2,2-dimethylpropan-1-one
• 别名: 1'-(2,2-dimethylpropanoyl)-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): -0.8328181
• LogD (pH = 7.4): -0.3994611
• Log P: -0.3878502
• 摩尔折射率: 91.6675 cm^3
• 极化性: 36.1986 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: 0.77
• LOG S: -2.44
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1