(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 211605
• 分子式: C24H23N3O4S
• 平均质量: 449.52212
• 单一同位素质量: 449.14092723
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23N3O4S/c1-24(2)19(27-21(29)15-8-3-4-9-16(15)22(27)32-24)20(28)26-18(23(30)31)11-13-12-25-17-10-6-5-7-14(13)17/h3-10,12,18-19,22,25H,11H2,1-2H3,(H,26,28)(H,30,31)/t18-,19+,22?/m0/s1
• InChIKey: WAXPCGVGHNBJHV-ZKTCVHQMSA-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-(1H-indol-3-yl)propanoic acid
• 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-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164267515
• PubChem CID: 16403960

理论计算性质

• Acid pKa: 3.7109425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3469228
• LogD (pH = 7.4): -0.16587286
• Log P: 3.1351612
• 摩尔折射率: 121.4541 cm^3
• 极化性: 47.85729 Å^3
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 5
• 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