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

• ChemBase编号: 342878
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(F)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccccc1F)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H23FN4O2/c22-16-4-2-1-3-15(16)20(28)25-11-8-21(9-12-25)18-17(23-13-24-18)7-10-26(21)19(27)14-5-6-14/h1-4,13-14H,5-12H2,(H,23,24)
• InChIKey: GKAYTKKJLDHGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6396936
• LogD (pH = 7.4): 1.0821528
• Log P: 1.0942472
• 摩尔折射率: 102.6502 cm^3
• 极化性: 38.556328 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.43
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2