(3R)-6,7-dimethoxy-2,2-dimethyl-N-[3-(morpholin-4-yl)propyl]-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 204904
• 分子式: C22H31N3O5S
• 平均质量: 449.56364
• 单一同位素质量: 449.19844211
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCCN1CCOCC1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCCCN1CCOCC1)(C)C
• InChI: InChI=1S/C22H31N3O5S/c1-22(2)18(19(26)23-8-5-9-24-10-12-30-13-11-24)25-20(27)16-14(21(25)31-22)6-7-15(28-3)17(16)29-4/h6-7,18,21H,5,8-13H2,1-4H3,(H,23,26)/t18-,21?/m1/s1
• InChIKey: ZOTBCWGYVUOQSL-ITUIMRKVSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-6,7-dimethoxy-2,2-dimethyl-N-[3-(morpholin-4-yl)propyl]-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-6,7-dimethoxy-2,2-dimethyl-N-[3-(morpholin-4-yl)propyl]-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164260814
• PubChem CID: 16401241

理论计算性质

• 摩尔折射率: 120.0555 cm^3
• 极化性: 46.49529 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.042277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.635077
• LogD (pH = 7.4): 0.7314239
• Log P: 0.8780865

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds