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

• ChemBase编号: 377193
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)CCOCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CCOCc1ccccc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C23H30N4O2/c28-22(19-6-7-19)27-11-8-20-21(25-17-24-20)23(27)9-12-26(13-10-23)14-15-29-16-18-4-2-1-3-5-18/h1-5,17,19H,6-16H2,(H,24,25)
• InChIKey: GBNVMWQCTHCXDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2357727
• LogD (pH = 7.4): 0.74900645
• Log P: 1.5479741
• 摩尔折射率: 113.1482 cm^3
• 极化性: 43.75003 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.32
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6