1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 754857
• 分子式: C18H25N7O3
• 平均质量: 387.4362
• 单一同位素质量: 387.2018877
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C(n1ncnc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(n1cncn1)C)nc[nH]2
• InChI: InChI=1S/C18H25N7O3/c1-13(25-12-19-10-22-25)17(27)23-7-4-18(5-8-23)16-14(20-11-21-16)3-6-24(18)15(26)9-28-2/h10-13H,3-9H2,1-2H3,(H,20,21)
• InChIKey: QGNLDQRZGSWIGX-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-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

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): -2.3265984
• LogD (pH = 7.4): -1.8839635
• Log P: -1.8718675
• 摩尔折射率: 112.8878 cm^3
• 极化性: 38.358425 Å^3
• 极化表面积: 109.24 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: -1.25
• LOG S: -2.27
• 极化表面积: 109.24 Å^2
• 可自由旋转的化学键: 4