1-[1'-(4,6-dimethylpyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 572780
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(cc(nc1)C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc(cc1C)C)nc[nH]2
• InChI: InChI=1S/C21H27N5O2/c1-4-18(27)26-8-5-17-19(24-13-23-17)21(26)6-9-25(10-7-21)20(28)16-12-22-15(3)11-14(16)2/h11-13H,4-10H2,1-3H3,(H,23,24)
• InChIKey: LGGHFHDEGBQJLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37936467
• LogD (pH = 7.4): 0.2835386
• Log P: 0.299404
• 摩尔折射率: 107.1373 cm^3
• 极化性: 40.380714 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.36
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2