1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 537330
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCc1cccnc1
• InChI: InChI=1S/C22H27N5O2/c28-19(6-3-16-2-1-10-23-14-16)26-12-8-22(9-13-26)20-18(24-15-25-20)7-11-27(22)21(29)17-4-5-17/h1-2,10,14-15,17H,3-9,11-13H2,(H,24,25)
• InChIKey: AKKWUORDKDBWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-(3-pyridin-3-ylpropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38785842
• LogD (pH = 7.4): 0.14519039
• Log P: 0.15860684
• 摩尔折射率: 108.9293 cm^3
• 极化性: 41.857727 Å^3
• 极化表面积: 82.19 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: 0.54
• LOG S: -1.23
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4