5-cyclopropanecarbonyl-1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 735016
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C/C=C/c1ccccc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C23H28N4O/c28-22(19-8-9-19)27-14-10-20-21(25-17-24-20)23(27)11-15-26(16-12-23)13-4-7-18-5-2-1-3-6-18/h1-7,17,19H,8-16H2,(H,24,25)/b7-4+
• InChIKey: PJWONQMJHJUINH-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(2E)-3-phenylprop-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51491827
• LogD (pH = 7.4): 1.4628142
• Log P: 2.2048652
• 摩尔折射率: 112.4233 cm^3
• 极化性: 42.901848 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: 2.09
• LOG S: -3.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4