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

• ChemBase编号: 204913
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NC1CCCC1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NC1CCCC1)(C)C
• InChI: InChI=1S/C20H26N2O4S/c1-20(2)16(17(23)21-11-7-5-6-8-11)22-18(24)14-12(19(22)27-20)9-10-13(25-3)15(14)26-4/h9-11,16,19H,5-8H2,1-4H3,(H,21,23)/t16-,19?/m1/s1
• InChIKey: FZERGOGCRZMSTP-VTBWFHPJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260823
• PubChem CID: 16401243

理论计算性质

• Acid pKa: 13.039878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3726845
• LogD (pH = 7.4): 2.3726835
• Log P: 2.3726845
• 摩尔折射率: 104.5097 cm^3
• 极化性: 40.576992 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