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

• ChemBase编号: 473595
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)CCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CCc1ccccc1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C23H30N4O/c28-22(19-7-4-8-19)27-14-10-20-21(25-17-24-20)23(27)11-15-26(16-12-23)13-9-18-5-2-1-3-6-18/h1-3,5-6,17,19H,4,7-16H2,(H,24,25)
• InChIKey: LDYYEEQJGRNAMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98279685
• LogD (pH = 7.4): 0.9142619
• Log P: 2.3281794
• 摩尔折射率: 111.4607 cm^3
• 极化性: 42.989025 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: 2.46
• LOG S: -4.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4