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

• ChemBase编号: 680899
• 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(C(=O)CCc1cscc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCc1cscc1
• InChI: InChI=1S/C21H26N4O2S/c26-18(4-1-15-6-12-28-13-15)24-10-7-21(8-11-24)19-17(22-14-23-19)5-9-25(21)20(27)16-2-3-16/h6,12-14,16H,1-5,7-11H2,(H,22,23)
• InChIKey: NDLXMXNIEHEOLU-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}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[3-(3-thienyl)propanoyl]-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): 0.7021676
• LogD (pH = 7.4): 1.144627
• Log P: 1.1567212
• 摩尔折射率: 108.192 cm^3
• 极化性: 41.42481 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4