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

• ChemBase编号: 793343
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1CN(c3ccc(cc3)F)CC1)CC2
• Canonical SMILES: Fc1ccc(cc1)N1CCC(C1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H25FN4O/c23-16-5-7-17(8-6-16)27-12-9-18(15-27)26-13-10-22(11-14-26)21(28)24-19-3-1-2-4-20(19)25-22/h1-8,18,25H,9-15H2,(H,24,28)
• InChIKey: MQMVBKPJTVXLAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3719117
• LogD (pH = 7.4): 1.3386781
• Log P: 2.640685
• 摩尔折射率: 111.3472 cm^3
• 极化性: 40.80975 Å^3
• 极化表面积: 47.61 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: 2
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.47
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2