(3R)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 206270
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCC1=CCCCC1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C21H26N2O4S/c1-26-16-9-8-14-17(18(16)27-2)20(25)23-15(12-28-21(14)23)19(24)22-11-10-13-6-4-3-5-7-13/h6,8-9,15,21H,3-5,7,10-12H2,1-2H3,(H,22,24)/t15-,21?/m0/s1
• InChIKey: ZSFCFTZOZYWBAZ-ZDGMYTEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6,7-dimethoxy-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164262180
• PubChem CID: 16401569

理论计算性质

• Acid pKa: 13.066974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4477983
• LogD (pH = 7.4): 2.4477973
• Log P: 2.4477983
• 摩尔折射率: 110.3681 cm^3
• 极化性: 42.165237 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 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