3,8-dimethyl-3-{2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase编号: 200366
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: C12(C(=O)OC(c3nc(sc3)Nc3c(C)cccc3)(C1)C)C(=O)OC(C2)C
• Canonical SMILES: CC1OC(=O)C2(C1)CC(OC2=O)(C)c1csc(n1)Nc1ccccc1C
• InChI: InChI=1S/C19H20N2O4S/c1-11-6-4-5-7-13(11)20-17-21-14(9-26-17)18(3)10-19(16(23)25-18)8-12(2)24-15(19)22/h4-7,9,12H,8,10H2,1-3H3,(H,20,21)
• InChIKey: ZCVUCXZVBWBEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,8-dimethyl-3-{2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC传统名: 3,8-dimethyl-3-{2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione

登记号

• PubChem SID: 164256276
• PubChem CID: 4517882

理论计算性质

• Acid pKa: 13.51256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2759347
• LogD (pH = 7.4): 4.2762337
• Log P: 4.276238
• 摩尔折射率: 95.3152 cm^3
• 极化性: 37.299957 Å^3
• 极化表面积: 77.52 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

• 简要说明: Isomers (3:1)
• 分类: Derivatives & analogs of Natural Compounds