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

• ChemBase编号: 216138
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NC2CC2)Cc2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C([C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)Cc1ccccc1)NC1CC1
• InChI: InChI=1S/C25H27N3O3S/c1-25(2)20(28-23(31)17-10-6-7-11-18(17)24(28)32-25)22(30)27-19(21(29)26-16-12-13-16)14-15-8-4-3-5-9-15/h3-11,16,19-20,24H,12-14H2,1-2H3,(H,26,29)(H,27,30)/t19-,20+,24?/m0/s1
• InChIKey: CVJLRYXZBFUFFQ-ZPVKFHTISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272048
• PubChem CID: 16406586

理论计算性质

• Acid pKa: 12.2081375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.918697
• LogD (pH = 7.4): 2.9186912
• Log P: 2.918697
• 摩尔折射率: 124.2977 cm^3
• 极化性: 48.153675 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