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

• ChemBase编号: 776467
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H](Cc1ccccc1)O)CC2
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H23N3O3/c25-18(14-15-6-2-1-3-7-15)19(26)24-12-10-21(11-13-24)20(27)22-16-8-4-5-9-17(16)23-21/h1-9,18,23,25H,10-14H2,(H,22,27)/t18-/m0/s1
• InChIKey: LIBJAFUUDMGGGK-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.722897
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2747155
• LogD (pH = 7.4): 1.2747511
• Log P: 1.2747536
• 摩尔折射率: 105.1329 cm^3
• 极化性: 39.207005 Å^3
• 极化表面积: 81.67 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: 2.11
• LOG S: -3.67
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3