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

• ChemBase编号: 451928
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C1Cc3c(C1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H28N4O/c1-2-20(27)26-10-7-19-21(24-15-23-19)22(26)8-11-25(12-9-22)18-13-16-5-3-4-6-17(16)14-18/h3-6,15,18H,2,7-14H2,1H3,(H,23,24)
• InChIKey: KZFLYYIPMGAWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2,3-dihydro-1H-inden-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5177683
• LogD (pH = 7.4): 0.2950718
• Log P: 1.904006
• 摩尔折射率: 107.0672 cm^3
• 极化性: 41.065582 Å^3
• 极化表面积: 52.23 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: 2.38
• LOG S: -3.89
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2