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

• ChemBase编号: 537787
• 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(Cc1[nH]c3c(c1C)cccc3)CC2
• Canonical SMILES: Cc1c(CN2CCC3(CC2)N(CCc2c3nc[nH]2)C(=O)C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-15-17-5-3-4-6-18(17)25-20(15)13-26-11-8-22(9-12-26)21-19(23-14-24-21)7-10-27(22)16(2)28/h3-6,14,25H,7-13H2,1-2H3,(H,23,24)
• InChIKey: ODNWUVJBCPWYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(3-methyl-1H-indol-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: 1-{1'-[(3-methyl-1H-indol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-acetyl-1'-[(3-methyl-1H-indol-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: 12.35001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6455382
• LogD (pH = 7.4): 0.33375955
• Log P: 1.3473378
• 摩尔折射率: 110.7107 cm^3
• 极化性: 43.401703 Å^3
• 极化表面积: 68.02 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: 2
• Log P: 1.39
• LOG S: -3.14
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2