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

• ChemBase编号: 216718
• 分子式: C21H29N3O4S2
• 平均质量: 451.60266
• 单一同位素质量: 451.15994842
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@H](CO)C)CCSC)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](CO)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C21H29N3O4S2/c1-12(11-25)22-17(26)15(9-10-29-4)23-18(27)16-21(2,3)30-20-14-8-6-5-7-13(14)19(28)24(16)20/h5-8,12,15-16,20,25H,9-11H2,1-4H3,(H,22,26)(H,23,27)/t12-,15-,16+,20?/m0/s1
• InChIKey: WPBDFYDJMZEATF-RPSUROSHSA-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}-N-[(2S)-1-hydroxypropan-2-yl]-4-(methylsulfanyl)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}-N-[(2S)-1-hydroxypropan-2-yl]-4-(methylsulfanyl)butanamide

登记号

• PubChem SID: 164272628
• PubChem CID: 16406948

理论计算性质

• Acid pKa: 12.23098
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1747075
• LogD (pH = 7.4): 1.1747018
• Log P: 1.1747077
• 摩尔折射率: 120.2673 cm^3
• 极化性: 46.689957 Å^3
• 极化表面积: 98.74 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