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

• ChemBase编号: 374371
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)C)C(=O)C
• InChI: InChI=1S/C20H27N5O2/c1-12-16(13(2)23-17(12)14(3)26)19(27)25-9-6-20(7-10-25)18-15(21-11-22-18)5-8-24(20)4/h11,23H,5-10H2,1-4H3,(H,21,22)
• InChIKey: HESYLCXNOQDPTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.348008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97247
• LogD (pH = 7.4): 0.09479582
• Log P: 0.21537013
• 摩尔折射率: 105.9934 cm^3
• 极化性: 39.284737 Å^3
• 极化表面积: 85.09 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.29
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2