5-cyclopropanecarbonyl-1'-(4-ethylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 482384
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C23H28N4O2/c1-2-16-3-5-17(6-4-16)21(28)26-13-10-23(11-14-26)20-19(24-15-25-20)9-12-27(23)22(29)18-7-8-18/h3-6,15,18H,2,7-14H2,1H3,(H,24,25)
• InChIKey: XJANZMLYMKQWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(4-ethylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(4-ethylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(4-ethylbenzoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4549816
• LogD (pH = 7.4): 1.897441
• Log P: 1.9095353
• 摩尔折射率: 112.076 cm^3
• 极化性: 42.452522 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.35
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3