1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 492373
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C(=O)c1cnccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(=O)c1cccnc1)nc[nH]2
• InChI: InChI=1S/C20H23N5O4/c1-29-12-16(26)25-8-4-15-18(23-13-22-15)20(25)5-9-24(10-6-20)19(28)17(27)14-3-2-7-21-11-14/h2-3,7,11,13H,4-6,8-10,12H2,1H3,(H,22,23)
• InChIKey: CSLPGZLDNUNYHK-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-(pyridin-3-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-(pyridin-3-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]-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8183194
• LogD (pH = 7.4): -1.3725227
• Log P: -1.3603863
• 摩尔折射率: 104.2726 cm^3
• 极化性: 39.7139 Å^3
• 极化表面积: 108.49 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: -1.1
• LOG S: -2.47
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 4