(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-2-phenylacetic acid

• ChemBase编号: 214020
• 分子式: C21H20N2O4S
• 平均质量: 396.4595
• 单一同位素质量: 396.11437813
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)O)c2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C21H20N2O4S/c1-21(2)16(17(24)22-15(20(26)27)12-8-4-3-5-9-12)23-18(25)13-10-6-7-11-14(13)19(23)28-21/h3-11,15-16,19H,1-2H3,(H,22,24)(H,26,27)/t15-,16+,19?/m0/s1
• InChIKey: XBRBXJJZKJJNIZ-GWFKTICUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-2-phenylacetic acid
• IUPAC传统名: (S)-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}(phenyl)acetic acid

登记号

• PubChem SID: 164269930
• PubChem CID: 16405255

理论计算性质

• Acid pKa: 3.4845467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7412061
• LogD (pH = 7.4): -0.6322105
• Log P: 2.747738
• 摩尔折射率: 105.6126 cm^3
• 极化性: 40.835613 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds