5-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 827976
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1c(=O)[nH]cnc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc[nH]c1=O)nc[nH]2
• InChI: InChI=1S/C18H22N6O4/c1-28-9-14(25)24-5-2-13-15(21-11-20-13)18(24)3-6-23(7-4-18)17(27)12-8-19-10-22-16(12)26/h8,10-11H,2-7,9H2,1H3,(H,20,21)(H,19,22,26)
• InChIKey: YSAOWPHCAURIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-3H-pyrimidin-4-one
• 别名: 5-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.153461
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0583675
• LogD (pH = 7.4): -2.6225557
• Log P: -2.603741
• 摩尔折射率: 99.1073 cm^3
• 极化性: 37.513657 Å^3
• 极化表面积: 119.99 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: 6
• 质子供体: 2
• Log P: -2.66
• LOG S: -1.05
• 极化表面积: 124.28 Å^2
• 可自由旋转的化学键: 3