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

• ChemBase编号: 215539
• 分子式: C29H37N3O5S
• 平均质量: 539.68618
• 单一同位素质量: 539.2453923
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCc2cc(c(cc2)OC)OC)C(CC)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)NCCc1ccc(c(c1)OC)OC)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C29H37N3O5S/c1-7-17(2)23(25(33)30-15-14-18-12-13-21(36-5)22(16-18)37-6)31-26(34)24-29(3,4)38-28-20-11-9-8-10-19(20)27(35)32(24)28/h8-13,16-17,23-24,28H,7,14-15H2,1-6H3,(H,30,33)(H,31,34)/t17?,23-,24+,28?/m0/s1
• InChIKey: AROXQSYUOSPXAV-UWPNFZLXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methylpentanamide
• IUPAC传统名: (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methylpentanamide

登记号

• PubChem SID: 164271449
• PubChem CID: 16406115

理论计算性质

• Acid pKa: 12.01617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8266618
• LogD (pH = 7.4): 3.8266525
• Log P: 3.8266618
• 摩尔折射率: 148.3581 cm^3
• 极化性: 57.611942 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds