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

• ChemBase编号: 370015
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)Cc1cc2c(n(cc2)C)cc1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)ccn3C)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-16(28)27-10-6-19-21(24-15-23-19)22(27)7-11-26(12-8-22)14-17-3-4-20-18(13-17)5-9-25(20)2/h3-5,9,13,15H,6-8,10-12,14H2,1-2H3,(H,23,24)
• InChIKey: MNXARUJHQSIBHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.022876
• LogD (pH = 7.4): -0.06987683
• Log P: 1.1375914
• 摩尔折射率: 110.6887 cm^3
• 极化性: 43.396988 Å^3
• 极化表面积: 57.16 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.09
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2