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

• ChemBase编号: 556535
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1ncc(cn1)F)CC2
• Canonical SMILES: Fc1cnc(nc1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C19H23FN6O/c20-14-10-21-18(22-11-14)25-8-5-19(6-9-25)16-15(23-12-24-16)4-7-26(19)17(27)13-2-1-3-13/h10-13H,1-9H2,(H,23,24)
• InChIKey: VWVHMZZRBVUDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(5-fluoropyrimidin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(5-fluoropyrimidin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(5-fluoropyrimidin-2-yl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6495691
• LogD (pH = 7.4): 1.0920484
• Log P: 1.1041429
• 摩尔折射率: 99.4183 cm^3
• 极化性: 36.937233 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.78
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2