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

• ChemBase编号: 451361
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H26N4O3/c1-29-17-4-2-3-16(13-17)20(27)25-11-8-22(9-12-25)19-18(23-14-24-19)7-10-26(22)21(28)15-5-6-15/h2-4,13-15H,5-12H2,1H3,(H,23,24)
• InChIKey: IVVGIPSYIKSXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(3-methoxybenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(3-methoxybenzoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33932036
• LogD (pH = 7.4): 0.7817797
• Log P: 0.79387397
• 摩尔折射率: 108.897 cm^3
• 极化性: 41.383625 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.0
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3