(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-methylpentanamide

• ChemBase编号: 215367
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCc2ccccc2)C(CC)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C26H31N3O3S/c1-5-16(2)20(22(30)27-15-17-11-7-6-8-12-17)28-23(31)21-26(3,4)33-25-19-14-10-9-13-18(19)24(32)29(21)25/h6-14,16,20-21,25H,5,15H2,1-4H3,(H,27,30)(H,28,31)/t16?,20-,21+,25?/m0/s1
• InChIKey: VALKJOLTPXTPLD-MKNCIOANSA-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-methylpentanamide
• 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-methylpentanamide

登记号

• PubChem SID: 164271277
• PubChem CID: 16405968

理论计算性质

• Acid pKa: 12.312518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.853343
• LogD (pH = 7.4): 3.8533385
• Log P: 3.8533432
• 摩尔折射率: 130.6767 cm^3
• 极化性: 50.717995 Å^3
• 极化表面积: 78.51 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