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

• ChemBase编号: 605197
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CNC)CC2
• Canonical SMILES: CNCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C14H23N5O3S/c1-15-9-12(20)18-7-4-14(5-8-18)13-11(16-10-17-13)3-6-19(14)23(2,21)22/h10,15H,3-9H2,1-2H3,(H,16,17)
• InChIKey: GVVPBJKBFYZNFQ-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-(methylamino)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-(methylamino)ethanone
• 别名: N-methyl-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: 12.337947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.09981
• LogD (pH = 7.4): -4.114992
• Log P: -2.678936
• 摩尔折射率: 86.0994 cm^3
• 极化性: 34.067688 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -0.96
• LOG S: -2.18
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2