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

• ChemBase编号: 524659
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C1Oc3c(C1)cccc3)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1Cc3c(O1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H26N4O3/c1-2-19(27)26-10-7-16-20(24-14-23-16)22(26)8-11-25(12-9-22)21(28)18-13-15-5-3-4-6-17(15)29-18/h3-6,14,18H,2,7-13H2,1H3,(H,23,24)
• InChIKey: XQYRDPWYQIHLBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33230382
• LogD (pH = 7.4): 0.7747644
• Log P: 0.7868588
• 摩尔折射率: 108.008 cm^3
• 极化性: 41.595257 Å^3
• 极化表面积: 78.53 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: 1.37
• LOG S: -3.25
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2