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

• ChemBase编号: 551985
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)COCCOC)CC2
• Canonical SMILES: COCCOCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H28N4O4/c1-26-10-11-27-12-16(24)22-8-5-19(6-9-22)17-15(20-13-21-17)4-7-23(19)18(25)14-2-3-14/h13-14H,2-12H2,1H3,(H,20,21)
• InChIKey: UNMILJWSIXPMKV-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-(2-methoxyethoxy)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-(2-methoxyethoxy)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-[(2-methoxyethoxy)acetyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5782797
• LogD (pH = 7.4): -1.1358205
• Log P: -1.1237262
• 摩尔折射率: 99.2602 cm^3
• 极化性: 38.29152 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.91
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6