2-methoxy-1-[1'-(1H-1,2,4-triazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 707018
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1ncn[nH]1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]ncn1)nc[nH]2
• InChI: InChI=1S/C16H21N7O3/c1-26-8-12(24)23-5-2-11-13(18-9-17-11)16(23)3-6-22(7-4-16)15(25)14-19-10-20-21-14/h9-10H,2-8H2,1H3,(H,17,18)(H,19,20,21)
• InChIKey: PXKMUKBLMORBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(1H-1,2,4-triazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(2H-1,2,4-triazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(1H-1,2,4-triazol-5-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 6.350913
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5443518
• LogD (pH = 7.4): -3.1261947
• Log P: -2.447592
• 摩尔折射率: 93.8267 cm^3
• 极化性: 34.515175 Å^3
• 极化表面积: 120.1 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: -1.95
• LOG S: -1.47
• 极化表面积: 120.1 Å^2
• 可自由旋转的化学键: 3