(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-(propan-2-yloxy)propyl]pentanamide

• ChemBase编号: 215011
• 分子式: C25H37N3O4S
• 平均质量: 475.64398
• 单一同位素质量: 475.25047768
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCCOC(C)C)C(CC)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)NCCCOC(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C25H37N3O4S/c1-7-16(4)19(21(29)26-13-10-14-32-15(2)3)27-22(30)20-25(5,6)33-24-18-12-9-8-11-17(18)23(31)28(20)24/h8-9,11-12,15-16,19-20,24H,7,10,13-14H2,1-6H3,(H,26,29)(H,27,30)/t16?,19-,20+,24?/m0/s1
• InChIKey: UNOKGHFJIOYDTD-XWLWCLCHSA-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-(propan-2-yloxy)propyl]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}-N-(3-isopropoxypropyl)-3-methylpentanamide

登记号

• PubChem SID: 164270921
• PubChem CID: 16405663

理论计算性质

• Acid pKa: 12.365519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9152372
• LogD (pH = 7.4): 2.9152331
• Log P: 2.9152374
• 摩尔折射率: 131.1404 cm^3
• 极化性: 51.041573 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds