(3R)-N-cyclohexyl-6,7-dimethoxy-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 207074
• 分子式: C21H28N2O4S
• 平均质量: 404.52302
• 单一同位素质量: 404.17697839
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NC1CCCCC1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NC1CCCCC1)(C)C
• InChI: InChI=1S/C21H28N2O4S/c1-21(2)17(18(24)22-12-8-6-5-7-9-12)23-19(25)15-13(20(23)28-21)10-11-14(26-3)16(15)27-4/h10-12,17,20H,5-9H2,1-4H3,(H,22,24)/t17-,20?/m1/s1
• InChIKey: RMDVMFWNVDNCLW-DIAVIDTQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262984
• PubChem CID: 16401757

理论计算性质

• Acid pKa: 13.040711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.817253
• LogD (pH = 7.4): 2.8172522
• Log P: 2.817253
• 摩尔折射率: 109.1107 cm^3
• 极化性: 42.412426 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 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