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

• ChemBase编号: 482099
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@@H](Cc1ccccc1)N)CC2
• Canonical SMILES: O=C([C@@H](Cc1ccccc1)N)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H24N4O2/c22-16(14-15-6-2-1-3-7-15)19(26)25-12-10-21(11-13-25)20(27)23-17-8-4-5-9-18(17)24-21/h1-9,16,24H,10-14,22H2,(H,23,27)/t16-/m1/s1
• InChIKey: QEHPIFPNBLFGJY-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973735
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2237105
• LogD (pH = 7.4): 0.47031245
• Log P: 1.1678717
• 摩尔折射率: 106.7904 cm^3
• 极化性: 40.10959 Å^3
• 极化表面积: 87.46 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: 3
• 质子供体: 3
• Log P: 2.21
• LOG S: -3.75
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3