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

• ChemBase编号: 205186
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: N12C(SC([C@H]2C(=O)NC(CC)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CCC(NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C17H22N2O2S/c1-5-10(2)18-14(20)13-17(3,4)22-16-12-9-7-6-8-11(12)15(21)19(13)16/h6-10,13,16H,5H2,1-4H3,(H,18,20)/t10?,13-,16?/m1/s1
• InChIKey: CARZWZVFSHUEKS-XNVJVGRKSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-(butan-2-yl)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-2,2-dimethyl-5-oxo-N-(sec-butyl)-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164261096
• PubChem CID: 16401309

理论计算性质

• Acid pKa: 13.200411
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6292305
• LogD (pH = 7.4): 2.62923
• Log P: 2.6292305
• 摩尔折射率: 88.8615 cm^3
• 极化性: 34.393883 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 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