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

• ChemBase编号: 521623
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CC1C=CCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CC1C=CCC1
• InChI: InChI=1S/C21H28N4O2/c26-18(13-15-3-1-2-4-15)24-11-8-21(9-12-24)19-17(22-14-23-19)7-10-25(21)20(27)16-5-6-16/h1,3,14-16H,2,4-13H2,(H,22,23)
• InChIKey: XZXIILNRTZCUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-(cyclopent-2-en-1-ylacetyl)-5-(cyclopropylcarbonyl)-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): 0.13842995
• LogD (pH = 7.4): 0.5808899
• Log P: 0.59298414
• 摩尔折射率: 104.0562 cm^3
• 极化性: 39.557003 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: 1.45
• LOG S: -3.12
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3