1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 539814
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(=O)c1cccn1C)nc[nH]2
• InChI: InChI=1S/C20H25N5O4/c1-23-8-3-4-15(23)17(27)19(28)24-10-6-20(7-11-24)18-14(21-13-22-18)5-9-25(20)16(26)12-29-2/h3-4,8,13H,5-7,9-12H2,1-2H3,(H,21,22)
• InChIKey: WPJNCCNWJQPPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3736918
• LogD (pH = 7.4): -0.93124604
• Log P: -0.9191525
• 摩尔折射率: 105.9625 cm^3
• 极化性: 40.086647 Å^3
• 极化表面积: 100.53 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: 5
• 质子供体: 1
• Log P: -1.4
• LOG S: -2.23
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 4