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

• ChemBase编号: 318604
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H](c1ccccc1)N)CC2
• Canonical SMILES: O=C([C@H](c1ccccc1)N)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H22N4O2/c21-17(14-6-2-1-3-7-14)18(25)24-12-10-20(11-13-24)19(26)22-15-8-4-5-9-16(15)23-20/h1-9,17,23H,10-13,21H2,(H,22,26)/t17-/m0/s1
• InChIKey: UBGQEBMITPLRPX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-amino-2-phenylacetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2S)-2-amino-2-phenylacetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2S)-2-amino-2-phenylacetyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973732
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2915621
• LogD (pH = 7.4): 0.38211527
• Log P: 0.87921053
• 摩尔折射率: 102.0354 cm^3
• 极化性: 38.26451 Å^3
• 极化表面积: 87.46 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: 1.86
• LOG S: -3.34
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2