(2S,4R)-1-[(2-hydroxyphenyl)methyl]-4-(pyridin-2-ylsulfanyl)-N-(quinoxalin-6-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 828697
• 分子式: C25H23N5O2S
• 平均质量: 457.54742
• 单一同位素质量: 457.157246
• SMILES: N1([C@H](C(=O)Nc2cc3nccnc3cc2)C[C@H](C1)Sc1ncccc1)Cc1c(O)cccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1O)Sc1ccccn1)Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C25H23N5O2S/c31-23-6-2-1-5-17(23)15-30-16-19(33-24-7-3-4-10-28-24)14-22(30)25(32)29-18-8-9-20-21(13-18)27-12-11-26-20/h1-13,19,22,31H,14-16H2,(H,29,32)/t19-,22+/m1/s1
• InChIKey: UXCWPMIZWKKXCA-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-hydroxyphenyl)methyl]-4-(pyridin-2-ylsulfanyl)-N-(quinoxalin-6-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-hydroxyphenyl)methyl]-4-(pyridin-2-ylsulfanyl)-N-(quinoxalin-6-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-hydroxybenzyl)-4-(2-pyridinylthio)-N-6-quinoxalinyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.831319
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3107826
• LogD (pH = 7.4): 2.989662
• Log P: 3.2347064
• 摩尔折射率: 129.8277 cm^3
• 极化性: 51.059875 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.8
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6