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

• ChemBase编号: 845941
• 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)CCN(C(=O)Cc1cn(c3c1cccc3)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H27N5O/c1-25-14-16(17-5-3-4-6-19(17)25)13-20(28)27-11-8-22(9-12-27)21-18(23-15-24-21)7-10-26(22)2/h3-6,14-15H,7-13H2,1-2H3,(H,23,24)
• InChIKey: ZJNHZOWTLKHBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1-methylindol-3-yl)ethanone
• 别名: 5-methyl-1'-[(1-methyl-1H-indol-3-yl)acetyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50974715
• LogD (pH = 7.4): 0.896274
• Log P: 1.2474581
• 摩尔折射率: 110.798 cm^3
• 极化性: 43.320396 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: 1.93
• LOG S: -3.6
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2