(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-hydroxy-3-methylbutan-2-yl]propanamide

• ChemBase编号: 212466
• 分子式: C21H29N3O4S
• 平均质量: 419.53766
• 单一同位素质量: 419.18787742
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C21H29N3O4S/c1-11(2)15(10-25)23-17(26)12(3)22-18(27)16-21(4,5)29-20-14-9-7-6-8-13(14)19(28)24(16)20/h6-9,11-12,15-16,20,25H,10H2,1-5H3,(H,22,27)(H,23,26)/t12-,15+,16+,20?/m0/s1
• InChIKey: HKQWJFUYPHQVAJ-VGMYTRKVSA-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-hydroxy-3-methylbutan-2-yl]propanamide
• 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-hydroxy-3-methylbutan-2-yl]propanamide

登记号

• PubChem SID: 164268376
• PubChem CID: 16404475

理论计算性质

• Acid pKa: 12.29387
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4107744
• LogD (pH = 7.4): 1.4107695
• Log P: 1.4107745
• 摩尔折射率: 112.1742 cm^3
• 极化性: 43.62499 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6
• 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