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

• ChemBase编号: 204005
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NC1CC1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NC1CC1)(C)C
• InChI: InChI=1S/C18H22N2O4S/c1-18(2)14(15(21)19-9-5-6-9)20-16(22)12-10(17(20)25-18)7-8-11(23-3)13(12)24-4/h7-9,14,17H,5-6H2,1-4H3,(H,19,21)/t14-,17?/m1/s1
• InChIKey: AOZCEDAJYIAFAG-XPCCGILXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259915
• PubChem CID: 16401034

理论计算性质

• Acid pKa: 13.037611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4835472
• LogD (pH = 7.4): 1.4835463
• Log P: 1.4835472
• 摩尔折射率: 95.3077 cm^3
• 极化性: 36.909027 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: Rare Derivatives of Natural Compounds