1-[(2S)-2-phenylbutanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 617715
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H](c1ccccc1)CC)CC2
• Canonical SMILES: CC[C@H](C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-2-17(16-8-4-3-5-9-16)20(26)25-14-12-22(13-15-25)21(27)23-18-10-6-7-11-19(18)24-22/h3-11,17,24H,2,12-15H2,1H3,(H,23,27)/t17-/m0/s1
• InChIKey: YSRMWFNOAMTJNV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-phenylbutanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2S)-2-phenylbutanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2S)-2-phenylbutanoyl]-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6887677
• LogD (pH = 7.4): 2.6888041
• Log P: 2.6888058
• 摩尔折射率: 108.2152 cm^3
• 极化性: 40.423386 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.67
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3