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

• ChemBase编号: 212307
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: N12C(SC([C@H]2C(=O)N[C@@H](C(=O)O)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC([C@H](C(=O)O)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C18H22N2O4S/c1-9(2)12(17(23)24)19-14(21)13-18(3,4)25-16-11-8-6-5-7-10(11)15(22)20(13)16/h5-9,12-13,16H,1-4H3,(H,19,21)(H,23,24)/t12-,13-,16?/m1/s1
• InChIKey: KFPISKGRZHKJSV-SXMVJOELSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268217
• PubChem CID: 16404381

理论计算性质

• Acid pKa: 3.6037452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37581885
• LogD (pH = 7.4): -1.0741633
• Log P: 2.267568
• 摩尔折射率: 94.7442 cm^3
• 极化性: 36.796753 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

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