(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)pentanamide

• ChemBase编号: 215407
• 分子式: C24H35N3O3S
• 平均质量: 445.618
• 单一同位素质量: 445.239913
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCC(C)C)C(CC)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)NCCC(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C24H35N3O3S/c1-7-15(4)18(20(28)25-13-12-14(2)3)26-21(29)19-24(5,6)31-23-17-11-9-8-10-16(17)22(30)27(19)23/h8-11,14-15,18-19,23H,7,12-13H2,1-6H3,(H,25,28)(H,26,29)/t15?,18-,19+,23?/m0/s1
• InChIKey: RCLHISSQUHDLQE-LKLIYMLWSA-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)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}-3-methyl-N-(3-methylbutyl)pentanamide

登记号

• PubChem SID: 164271317
• PubChem CID: 16406003

理论计算性质

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.400107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.739788
• LogD (pH = 7.4): 3.7397842
• Log P: 3.7397883
• 摩尔折射率: 124.4863 cm^3
• 极化性: 48.49693 Å^3
• 极化表面积: 78.51 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds