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

• ChemBase编号: 207018
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1c[nH]c2c1cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1CSC2N1C(=O)c1c2cccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O2S/c25-19(22-10-9-13-11-23-17-8-4-3-5-14(13)17)18-12-27-21-16-7-2-1-6-15(16)20(26)24(18)21/h1-8,11,18,21,23H,9-10,12H2,(H,22,25)/t18-,21?/m0/s1
• InChIKey: FSMJLDBTPRGNTG-YMXDCFFPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262928
• PubChem CID: 16401747

理论计算性质

• Acid pKa: 13.225997
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7997184
• LogD (pH = 7.4): 2.7997177
• Log P: 2.7997184
• 摩尔折射率: 106.6228 cm^3
• 极化性: 41.820152 Å^3
• 极化表面积: 65.2 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