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

• ChemBase编号: 216131
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)c2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@H](c1ccccc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C26H31N3O4S/c1-15(2)19(14-30)27-22(31)20(16-10-6-5-7-11-16)28-23(32)21-26(3,4)34-25-18-13-9-8-12-17(18)24(33)29(21)25/h5-13,15,19-21,25,30H,14H2,1-4H3,(H,27,31)(H,28,32)/t19-,20+,21-,25?/m1/s1
• InChIKey: RHGUVQREZFOAFQ-UQJRMYRASA-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}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-phenylacetamide
• IUPAC传统名: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-phenylacetamide

登记号

• PubChem SID: 164272041
• PubChem CID: 16406580

理论计算性质

• Acid pKa: 11.957141
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7784395
• LogD (pH = 7.4): 2.7784288
• Log P: 2.7784395
• 摩尔折射率: 132.0382 cm^3
• 极化性: 51.346203 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7
• 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