5-cyclopropanecarbonyl-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 567203
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: n1c(N2CCC3(N(C(=O)C4CC4)CCc4c3nc[nH]4)CC2)onc1c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1onc(n1)c1ccccc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H24N6O2/c29-20(16-6-7-16)28-11-8-17-18(24-14-23-17)22(28)9-12-27(13-10-22)21-25-19(26-30-21)15-4-2-1-3-5-15/h1-5,14,16H,6-13H2,(H,23,24)
• InChIKey: MQQDGWAHCLYGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0572088
• LogD (pH = 7.4): 2.527712
• Log P: 2.5402274
• 摩尔折射率: 123.4911 cm^3
• 极化性: 42.545815 Å^3
• 极化表面积: 91.15 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.5
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3