1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 730493
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C20H23FN6O/c21-14-13-22-19(24-17(14)26-9-3-4-10-26)27-11-7-20(8-12-27)18(28)23-15-5-1-2-6-16(15)25-20/h1-2,5-6,13,25H,3-4,7-12H2,(H,23,28)
• InChIKey: VXHKIWPQFUTPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4140441
• LogD (pH = 7.4): 2.5355995
• Log P: 2.5374134
• 摩尔折射率: 109.6549 cm^3
• 极化性: 38.684834 Å^3
• 极化表面积: 73.39 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: 2
• Log P: 3.85
• LOG S: -5.28
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 2