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

• ChemBase编号: 713080
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)Cn1ccc3c1cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)Cn1ccc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-2-27-12-8-18-21(24-16-23-18)22(27)9-13-25(14-10-22)20(28)15-26-11-7-17-5-3-4-6-19(17)26/h3-7,11,16H,2,8-10,12-15H2,1H3,(H,23,24)
• InChIKey: FOOSXIGLPGBMIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54519624
• LogD (pH = 7.4): 0.9439647
• Log P: 1.444501
• 摩尔折射率: 110.3236 cm^3
• 极化性: 43.404175 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.23
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3