5-cyclobutanecarbonyl-1'-[(5-ethylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 611582
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C23H31N5O/c1-2-17-6-7-19(24-14-17)15-27-12-9-23(10-13-27)21-20(25-16-26-21)8-11-28(23)22(29)18-4-3-5-18/h6-7,14,16,18H,2-5,8-13,15H2,1H3,(H,25,26)
• InChIKey: KUUVJFFAYANTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-[(5-ethylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-[(5-ethylpyridin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[(5-ethylpyridin-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: 12.349979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.011793493
• LogD (pH = 7.4): 1.6663677
• Log P: 1.8613077
• 摩尔折射率: 113.6688 cm^3
• 极化性: 43.924873 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4