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

• ChemBase编号: 204189
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: N12C(SC([C@H]2C(=O)NCCc2c[nH]c3c2cccc3)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1[C@H](C(=O)NCCc1c[nH]c3c1cccc3)C(S2)(C)C
• InChI: InChI=1S/C23H23N3O2S/c1-23(2)19(26-21(28)16-8-3-4-9-17(16)22(26)29-23)20(27)24-12-11-14-13-25-18-10-6-5-7-15(14)18/h3-10,13,19,22,25H,11-12H2,1-2H3,(H,24,27)/t19-,22?/m1/s1
• InChIKey: GKOYFQGZTYMOAY-LCQOSCCDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260099
• PubChem CID: 16401077

理论计算性质

• Acid pKa: 13.201513
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4452214
• LogD (pH = 7.4): 3.445221
• Log P: 3.4452214
• 摩尔折射率: 115.6242 cm^3
• 极化性: 45.509766 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