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

• ChemBase编号: 214918
• 分子式: C23H33N3O3S
• 平均质量: 431.59142
• 单一同位素质量: 431.22426293
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCC(C)C)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(CCNC(=O)[C@H](C(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C23H33N3O3S/c1-13(2)11-12-24-19(27)17(14(3)4)25-20(28)18-23(5,6)30-22-16-10-8-7-9-15(16)21(29)26(18)22/h7-10,13-14,17-18,22H,11-12H2,1-6H3,(H,24,27)(H,25,28)/t17-,18+,22?/m0/s1
• InChIKey: ATSZMXUIKCAZMA-WQFBUZOZSA-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}-3-methyl-N-(3-methylbutyl)butanamide
• IUPAC传统名: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methyl-N-(3-methylbutyl)butanamide

登记号

• PubChem SID: 164270828
• PubChem CID: 16405580

理论计算性质

• Acid pKa: 12.3727665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2952194
• LogD (pH = 7.4): 3.2952154
• Log P: 3.2952197
• 摩尔折射率: 119.8853 cm^3
• 极化性: 46.65783 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