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

• ChemBase编号: 204699
• 分子式: C23H23N3O4S
• 平均质量: 437.51142
• 单一同位素质量: 437.14092723
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1c[nH]c2c1cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O4S/c1-29-18-8-7-15-19(20(18)30-2)22(28)26-17(12-31-23(15)26)21(27)24-10-9-13-11-25-16-6-4-3-5-14(13)16/h3-8,11,17,23,25H,9-10,12H2,1-2H3,(H,24,27)/t17-,23?/m0/s1
• InChIKey: BRECCPFDBHMWAM-NVHKAFQKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260609
• PubChem CID: 16401192

理论计算性质

• Acid pKa: 14.956519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4843757
• LogD (pH = 7.4): 2.4843757
• Log P: 2.4843757
• 摩尔折射率: 119.5492 cm^3
• 极化性: 46.85693 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6
• 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