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

• ChemBase编号: 215073
• 分子式: C23H33N3O4S
• 平均质量: 447.59082
• 单一同位素质量: 447.21917755
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCCOC)CC(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COCCCNC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)CC(C)C
• InChI: InChI=1S/C23H33N3O4S/c1-14(2)13-17(19(27)24-11-8-12-30-5)25-20(28)18-23(3,4)31-22-16-10-7-6-9-15(16)21(29)26(18)22/h6-7,9-10,14,17-18,22H,8,11-13H2,1-5H3,(H,24,27)(H,25,28)/t17-,18+,22?/m0/s1
• InChIKey: MEUBKRROHAQNJE-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}-N-(3-methoxypropyl)-4-methylpentanamide
• 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-methoxypropyl)-4-methylpentanamide

登记号

• PubChem SID: 164270983
• PubChem CID: 16405716

理论计算性质

• Acid pKa: 12.335021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0639005
• LogD (pH = 7.4): 2.0638962
• Log P: 2.0639007
• 摩尔折射率: 122.05 cm^3
• 极化性: 47.36719 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 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