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

• ChemBase编号: 207772
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NC(C)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NC(C)C)(C)C
• InChI: InChI=1S/C18H24N2O4S/c1-9(2)19-15(21)14-18(3,4)25-17-10-7-8-11(23-5)13(24-6)12(10)16(22)20(14)17/h7-9,14,17H,1-6H3,(H,19,21)/t14-,17?/m1/s1
• InChIKey: OENMIIKFEHQJNP-XPCCGILXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263682
• PubChem CID: 16401923

理论计算性质

• Acid pKa: 13.039724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7913656
• LogD (pH = 7.4): 1.7913647
• Log P: 1.7913656
• 摩尔折射率: 97.2639 cm^3
• 极化性: 37.626675 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