4-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}imidazolidin-2-one

• ChemBase编号: 847814
• 分子式: C17H24N6O4
• 平均质量: 376.41026
• 单一同位素质量: 376.18590328
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1NC(=O)NC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CNC(=O)N1)nc[nH]2
• InChI: InChI=1S/C17H24N6O4/c1-27-9-13(24)23-5-2-11-14(20-10-19-11)17(23)3-6-22(7-4-17)15(25)12-8-18-16(26)21-12/h10,12H,2-9H2,1H3,(H,19,20)(H2,18,21,26)
• InChIKey: BLTVMWFZZCAAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}imidazolidin-2-one
• IUPAC传统名: 4-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}imidazolidin-2-one
• 别名: 4-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.2569895
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4858077
• LogD (pH = 7.4): -3.0433629
• Log P: -3.0312684
• 摩尔折射率: 94.9707 cm^3
• 极化性: 36.34651 Å^3
• 极化表面积: 119.66 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: 5
• 质子供体: 3
• Log P: -2.06
• LOG S: -1.5
• 极化表面积: 119.66 Å^2
• 可自由旋转的化学键: 3