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

• ChemBase编号: 587642
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CC1c3c(CC1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CC1CCc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C23H30N4O/c1-2-27-12-9-20-22(25-16-24-20)23(27)10-13-26(14-11-23)21(28)15-18-8-7-17-5-3-4-6-19(17)18/h3-6,16,18H,2,7-15H2,1H3,(H,24,25)
• InChIKey: WNOCSCRCFUZSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-(2,3-dihydro-1H-inden-1-ylacetyl)-5-ethyl-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): 0.0734131
• LogD (pH = 7.4): 1.5625745
• Log P: 2.0631113
• 摩尔折射率: 111.952 cm^3
• 极化性: 42.909073 Å^3
• 极化表面积: 52.23 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: 3.13
• LOG S: -4.63
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3