1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 331931
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cc1cscc1
• InChI: InChI=1S/C20H24N4O2S/c25-17(11-14-4-10-27-12-14)23-8-5-20(6-9-23)18-16(21-13-22-18)3-7-24(20)19(26)15-1-2-15/h4,10,12-13,15H,1-3,5-9,11H2,(H,21,22)
• InChIKey: YZNOFFQXMXIEFT-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-(thiophen-3-yl)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-(thiophen-3-yl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-(3-thienylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.257599
• LogD (pH = 7.4): 0.7000583
• Log P: 0.71215254
• 摩尔折射率: 103.591 cm^3
• 极化性: 39.589153 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3