(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-4-methyl-N-(2-phenylethyl)pentanamide

• ChemBase编号: 215157
• 分子式: C27H33N3O3S
• 平均质量: 479.63422
• 单一同位素质量: 479.22426293
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCc2ccccc2)CC(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)NCCc1ccccc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C27H33N3O3S/c1-17(2)16-21(23(31)28-15-14-18-10-6-5-7-11-18)29-24(32)22-27(3,4)34-26-20-13-9-8-12-19(20)25(33)30(22)26/h5-13,17,21-22,26H,14-16H2,1-4H3,(H,28,31)(H,29,32)/t21-,22+,26?/m0/s1
• InChIKey: KLXCOMIUTFPYPO-SMWUWQHRSA-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}-4-methyl-N-(2-phenylethyl)pentanamide
• IUPAC传统名: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-4-methyl-N-(2-phenylethyl)pentanamide

登记号

• PubChem SID: 164271067
• PubChem CID: 16405788

理论计算性质

• Acid pKa: 12.383436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0640507
• LogD (pH = 7.4): 4.064047
• Log P: 4.0640507
• 摩尔折射率: 135.5087 cm^3
• 极化性: 52.560863 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 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