1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-ethoxyethan-1-one

• ChemBase编号: 323494
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)COCC)CC2
• Canonical SMILES: CCOCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O3/c1-2-26-12-16(24)22-10-7-19(8-11-22)17-15(20-13-21-17)6-9-23(19)18(25)14-4-3-5-14/h13-14H,2-12H2,1H3,(H,20,21)
• InChIKey: WHAPNQDEYHKRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-ethoxyethan-1-one
• IUPAC传统名: 1-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-ethoxyethanone
• 别名: 5-(cyclobutylcarbonyl)-1'-(ethoxyacetyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72992826
• LogD (pH = 7.4): -0.2874684
• Log P: -0.27537414
• 摩尔折射率: 97.5663 cm^3
• 极化性: 37.56562 Å^3
• 极化表面积: 78.53 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: 0.75
• LOG S: -2.47
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4