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

• ChemBase编号: 653532
• 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)Cc1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C23H28N4O/c1-2-17-4-3-5-18(14-17)15-26-12-9-23(10-13-26)21-20(24-16-25-21)8-11-27(23)22(28)19-6-7-19/h2-5,14,16,19H,1,6-13,15H2,(H,24,25)
• InChIKey: JPNPVDVTKKIHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(3-ethenylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(3-ethenylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(3-vinylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7495544
• LogD (pH = 7.4): 1.2171311
• Log P: 2.3316517
• 摩尔折射率: 111.791 cm^3
• 极化性: 42.897385 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: 1.86
• LOG S: -3.53
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4