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

• ChemBase编号: 215026
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C25H29N3O3S/c1-15(2)19(21(29)26-14-16-10-6-5-7-11-16)27-22(30)20-25(3,4)32-24-18-13-9-8-12-17(18)23(31)28(20)24/h5-13,15,19-20,24H,14H2,1-4H3,(H,26,29)(H,27,30)/t19-,20+,24?/m0/s1
• InChIKey: CKTRRGHLZIBSOV-ZPVKFHTISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270936
• PubChem CID: 16405675

理论计算性质

• Acid pKa: 12.2833185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4087744
• LogD (pH = 7.4): 3.4087694
• Log P: 3.4087746
• 摩尔折射率: 126.0757 cm^3
• 极化性: 48.87756 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 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