5-cyclopropanecarbonyl-1'-(2-phenylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 553507
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC(c1ccccc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CC(c1ccccc1)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C23H30N4O/c1-17(18-5-3-2-4-6-18)15-26-13-10-23(11-14-26)21-20(24-16-25-21)9-12-27(23)22(28)19-7-8-19/h2-6,16-17,19H,7-15H2,1H3,(H,24,25)
• InChIKey: QGNYVAZSMRGQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(2-phenylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(2-phenylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(2-phenylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2304035
• LogD (pH = 7.4): 0.54428893
• Log P: 2.2485836
• 摩尔折射率: 111.3313 cm^3
• 极化性: 42.98818 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.87
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4