5-cyclopropanecarbonyl-1'-(3,4-dimethylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 497631
• 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)c1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C23H28N4O2/c1-15-3-4-18(13-16(15)2)21(28)26-11-8-23(9-12-26)20-19(24-14-25-20)7-10-27(23)22(29)17-5-6-17/h3-4,13-14,17H,5-12H2,1-2H3,(H,24,25)
• InChIKey: PLYVVRZJORFOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3,4-dimethylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(3,4-dimethylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(3,4-dimethylbenzoyl)-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): 1.5238343
• LogD (pH = 7.4): 1.9662937
• Log P: 1.978388
• 摩尔折射率: 112.5162 cm^3
• 极化性: 42.376873 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.29
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2