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

• ChemBase编号: 205023
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCc1c[nH]c2c1cccc2)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCCc1c[nH]c2c1cccc2)(C)C
• InChI: InChI=1S/C25H27N3O4S/c1-25(2)21(22(29)26-12-11-14-13-27-17-8-6-5-7-15(14)17)28-23(30)19-16(24(28)33-25)9-10-18(31-3)20(19)32-4/h5-10,13,21,24,27H,11-12H2,1-4H3,(H,26,29)/t21-,24?/m1/s1
• InChIKey: YVQKOEQLFIROJC-CILPGNKCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260933
• PubChem CID: 16401278

理论计算性质

• Acid pKa: 13.042664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.129879
• LogD (pH = 7.4): 3.129878
• Log P: 3.129879
• 摩尔折射率: 128.5506 cm^3
• 极化性: 50.540287 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