1'-(5-fluoropyrimidin-2-yl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 495154
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(c1ncc(cn1)F)CC2
• Canonical SMILES: Fc1cnc(nc1)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C17H17FN4O/c1-21-14-5-3-2-4-13(14)17(15(21)23)6-8-22(9-7-17)16-19-10-12(18)11-20-16/h2-5,10-11H,6-9H2,1H3
• InChIKey: ZBMNQNPGOJXPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-fluoropyrimidin-2-yl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(5-fluoropyrimidin-2-yl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(5-fluoropyrimidin-2-yl)-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0672987
• LogD (pH = 7.4): 2.0673182
• Log P: 2.0673184
• 摩尔折射率: 85.6264 cm^3
• 极化性: 31.589546 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1