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

• ChemBase编号: 693033
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)CC2
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H22N6O2/c19-13(9-12-10-20-11-21-12)16(25)24-7-5-18(6-8-24)17(26)22-14-3-1-2-4-15(14)23-18/h1-4,10-11,13,23H,5-9,19H2,(H,20,21)(H,22,26)/t13-/m0/s1
• InChIKey: QBAMMQSHNWUPPL-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.727872
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.6061928
• LogD (pH = 7.4): -1.498526
• Log P: -0.9207749
• 摩尔折射率: 99.1674 cm^3
• 极化性: 36.947536 Å^3
• 极化表面积: 116.14 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: 4
• 质子供体: 4
• Log P: -0.17
• LOG S: -2.95
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 3