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

• ChemBase编号: 373448
• 分子式: C19H24N6O4
• 平均质量: 400.43166
• 单一同位素质量: 400.18590328
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cn1c(=O)nccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1cccnc1=O)nc[nH]2
• InChI: InChI=1S/C19H24N6O4/c1-29-12-16(27)25-8-3-14-17(22-13-21-14)19(25)4-9-23(10-5-19)15(26)11-24-7-2-6-20-18(24)28/h2,6-7,13H,3-5,8-12H2,1H3,(H,21,22)
• InChIKey: DUTPGISFBHVKLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0324879
• LogD (pH = 7.4): -2.5900419
• Log P: -2.5779483
• 摩尔折射率: 104.2339 cm^3
• 极化性: 39.340145 Å^3
• 极化表面积: 111.2 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: 6
• 质子供体: 1
• Log P: -1.47
• LOG S: -2.17
• 极化表面积: 113.42 Å^2
• 可自由旋转的化学键: 4