2-methoxy-1-{1'-[(4-methyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 566661
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1nc(c[nH]1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1[nH]cc(n1)C)nc[nH]2
• InChI: InChI=1S/C18H26N6O2/c1-13-9-19-15(22-13)10-23-7-4-18(5-8-23)17-14(20-12-21-17)3-6-24(18)16(25)11-26-2/h9,12H,3-8,10-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: AALXHSBRPYEHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[(4-methyl-1H-imidazol-2-yl)methyl]-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'-[(4-methyl-1H-imidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-[(4-methyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.340576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.798024
• LogD (pH = 7.4): -1.3722522
• Log P: -1.2729017
• 摩尔折射率: 98.0322 cm^3
• 极化性: 37.565132 Å^3
• 极化表面积: 90.14 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: 2
• Log P: -0.51
• LOG S: -2.69
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4