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

• ChemBase编号: 478739
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1csc(c1)C(=O)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H26N4O2S/c1-14(26)18-10-15(12-28-18)11-24-8-5-21(6-9-24)19-17(22-13-23-19)4-7-25(21)20(27)16-2-3-16/h10,12-13,16H,2-9,11H2,1H3,(H,22,23)
• InChIKey: SSDXHCRDYXHWMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.348795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7273942
• LogD (pH = 7.4): 0.8948873
• Log P: 1.0654784
• 摩尔折射率: 109.3974 cm^3
• 极化性: 41.801064 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.46
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4