1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 482579
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c12c(NC(=O)NC3CC4(OC3)CCCC4)cc(cc2CCC(=O)N1)F
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H22FN3O3/c19-12-7-11-3-4-15(23)22-16(11)14(8-12)21-17(24)20-13-9-18(25-10-13)5-1-2-6-18/h7-8,13H,1-6,9-10H2,(H,22,23)(H2,20,21,24)
• InChIKey: GKXBNEMFWIZPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 11.953413
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9668585
• LogD (pH = 7.4): 1.9668471
• Log P: 1.9668586
• 摩尔折射率: 92.7516 cm^3
• 极化性: 34.20775 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 2.69
• LOG S: -4.03
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2