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

• ChemBase编号: 205632
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NC(CC)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: CCC(NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)c(OC)c(cc1)OC)C
• InChI: InChI=1S/C19H26N2O4S/c1-7-10(2)20-16(22)15-19(3,4)26-18-11-8-9-12(24-5)14(25-6)13(11)17(23)21(15)18/h8-10,15,18H,7H2,1-6H3,(H,20,22)/t10?,15-,18?/m1/s1
• InChIKey: FNAYHWOEEFYCAK-VTONZJQESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261542
• PubChem CID: 16401418

理论计算性质

• Acid pKa: 13.040498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.313888
• LogD (pH = 7.4): 2.3138871
• Log P: 2.313888
• 摩尔折射率: 101.7879 cm^3
• 极化性: 39.46136 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 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