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

• ChemBase编号: 619943
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1ncc(cn1)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ncc(cn1)F)nc[nH]2)C1CC1
• InChI: InChI=1S/C18H21FN6O/c19-13-9-20-17(21-10-13)24-7-4-18(5-8-24)15-14(22-11-23-15)3-6-25(18)16(26)12-1-2-12/h9-12H,1-8H2,(H,22,23)
• InChIKey: BYLRQBMJGMYFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(5-fluoropyrimidin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(5-fluoropyrimidin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-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): 0.205001
• LogD (pH = 7.4): 0.6474798
• Log P: 0.6595743
• 摩尔折射率: 94.8173 cm^3
• 极化性: 35.108135 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: 1.63
• LOG S: -3.19
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2