1-{1'-[(2,2-dimethyloxan-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 631519
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)CC1CC(OCC1)(C)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)CC1CCOC(C1)(C)C)nc[nH]2
• InChI: InChI=1S/C21H34N4O2/c1-4-18(26)25-9-5-17-19(23-15-22-17)21(25)7-10-24(11-8-21)14-16-6-12-27-20(2,3)13-16/h15-16H,4-14H2,1-3H3,(H,22,23)
• InChIKey: ZSRGJZOHVVMWDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7049782
• LogD (pH = 7.4): -1.12914
• Log P: 0.91015464
• 摩尔折射率: 107.0703 cm^3
• 极化性: 41.52827 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.28
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3