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

• ChemBase编号: 572102
• 分子式: C14H22N4O3S2
• 平均质量: 358.47948
• 单一同位素质量: 358.11333258
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CSC)CC2
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O3S2/c1-22-9-12(19)17-7-4-14(5-8-17)13-11(15-10-16-13)3-6-18(14)23(2,20)21/h10H,3-9H2,1-2H3,(H,15,16)
• InChIKey: UMQYTOFRAKLMQT-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-(methylsulfanyl)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-(methylsulfanyl)ethanone
• 别名: 5-(methylsulfonyl)-1'-[(methylthio)acetyl]-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): -2.018779
• LogD (pH = 7.4): -1.5854229
• Log P: -1.573812
• 摩尔折射率: 90.4453 cm^3
• 极化性: 35.60594 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.29
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2