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

• ChemBase编号: 205774
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N12C(SC([C@H]2C(=O)NCC2OCCC2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1[C@H](C(=O)NCC1CCCO1)C(S2)(C)C
• InChI: InChI=1S/C18H22N2O3S/c1-18(2)14(15(21)19-10-11-6-5-9-23-11)20-16(22)12-7-3-4-8-13(12)17(20)24-18/h3-4,7-8,11,14,17H,5-6,9-10H2,1-2H3,(H,19,21)/t11?,14-,17?/m1/s1
• InChIKey: VDEXXFNDNUNOGA-CHHLVHLRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261684
• PubChem CID: 16401444

理论计算性质

• Acid pKa: 13.198716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7519141
• LogD (pH = 7.4): 1.7519135
• Log P: 1.7519143
• 摩尔折射率: 93.4248 cm^3
• 极化性: 36.217472 Å^3
• 极化表面积: 58.64 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