2-methoxy-1-{1'-[(1-propyl-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: 642529
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1nccn1CCC)nc[nH]2
• InChI: InChI=1S/C20H30N6O2/c1-3-8-25-12-7-21-17(25)13-24-10-5-20(6-11-24)19-16(22-15-23-19)4-9-26(20)18(27)14-28-2/h7,12,15H,3-6,8-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: GBMOKKWFVIYAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[(1-propyl-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'-[(1-propylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-[(1-propyl-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: 12.349962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.843681
• LogD (pH = 7.4): -0.42020926
• Log P: -0.30126536
• 摩尔折射率: 107.61 cm^3
• 极化性: 41.23265 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.61
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6