2-(2H-1,3-benzodioxol-5-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 763294
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O3/c1-23-7-4-15-19(22-12-21-15)20(23)5-8-24(9-6-20)18(25)11-14-2-3-16-17(10-14)27-13-26-16/h2-3,10,12H,4-9,11,13H2,1H3,(H,21,22)
• InChIKey: UCJLNSCTQKDGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-(1,3-benzodioxol-5-ylacetyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2089517
• LogD (pH = 7.4): 0.19706936
• Log P: 0.54825354
• 摩尔折射率: 100.5817 cm^3
• 极化性: 38.82571 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.14
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 2