(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-methylbutanamide

• ChemBase编号: 215090
• 分子式: C28H35N3O5S
• 平均质量: 525.6596
• 单一同位素质量: 525.22974224
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCc2cc(c(cc2)OC)OC)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(CCNC(=O)[C@H](C(C)C)NC(=O)[C@H]2N3C(SC2(C)C)c2c(C3=O)cccc2)ccc1OC
• InChI: InChI=1S/C28H35N3O5S/c1-16(2)22(24(32)29-14-13-17-11-12-20(35-5)21(15-17)36-6)30-25(33)23-28(3,4)37-27-19-10-8-7-9-18(19)26(34)31(23)27/h7-12,15-16,22-23,27H,13-14H2,1-6H3,(H,29,32)(H,30,33)/t22-,23+,27?/m0/s1
• InChIKey: RPWSMDLNHWKKQC-FOCHENRBSA-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-methylbutanamide
• 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-methylbutanamide

登记号

• PubChem SID: 164271000
• PubChem CID: 16405731

理论计算性质

• Acid pKa: 11.981066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.382093
• LogD (pH = 7.4): 3.3820832
• Log P: 3.3820932
• 摩尔折射率: 143.7571 cm^3
• 极化性: 55.77399 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9
• 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