(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]-3-methylbutanamide

• ChemBase编号: 213374
• 分子式: C23H33N3O4S
• 平均质量: 447.59082
• 单一同位素质量: 447.21917755
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C23H33N3O4S/c1-12(2)16(11-27)24-19(28)17(13(3)4)25-20(29)18-23(5,6)31-22-15-10-8-7-9-14(15)21(30)26(18)22/h7-10,12-13,16-18,22,27H,11H2,1-6H3,(H,24,28)(H,25,29)/t16-,17+,18-,22?/m1/s1
• InChIKey: SKSIOCMTQNDHMS-XVSHDKDLSA-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]-3-methylbutanamide
• 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]-3-methylbutanamide

登记号

• PubChem SID: 164269284
• PubChem CID: 16405011

理论计算性质

• Acid pKa: 12.2946825
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2982695
• LogD (pH = 7.4): 2.2982647
• Log P: 2.2982697
• 摩尔折射率: 121.1698 cm^3
• 极化性: 47.29614 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds