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

• ChemBase编号: 347941
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C(c1ccc(cc1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H26N4O2/c1-15-2-4-16(5-3-15)20(27)25-12-9-22(10-13-25)19-18(23-14-24-19)8-11-26(22)21(28)17-6-7-17/h2-5,14,17H,6-13H2,1H3,(H,23,24)
• InChIKey: VHOPPOKNASRSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(4-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(4-methylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(4-methylbenzoyl)-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): 1.0104129
• LogD (pH = 7.4): 1.4528724
• Log P: 1.4649667
• 摩尔折射率: 107.475 cm^3
• 极化性: 40.614223 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: 0.98
• LOG S: -2.8
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2