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

• ChemBase编号: 849905
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CS(=O)(=O)CC)CC2
• Canonical SMILES: CCS(=O)(=O)CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C18H26N4O4S/c1-2-27(25,26)11-15(23)21-9-6-18(7-10-21)16-14(19-12-20-16)5-8-22(18)17(24)13-3-4-13/h12-13H,2-11H2,1H3,(H,19,20)
• InChIKey: YKVWYSRVZSVZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(ethanesulfonyl)ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(ethanesulfonyl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-[(ethylsulfonyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 8.534316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.991662
• LogD (pH = 7.4): -1.5795817
• Log P: -1.5367072
• 摩尔折射率: 100.1538 cm^3
• 极化性: 39.26729 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -3.92
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 4