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

• ChemBase编号: 198597
• 分子式: C18H17ClN2O4S
• 平均质量: 392.85658
• 单一同位素质量: 392.05975571
• SMILES: C12(C(=O)OC(c3nc(sc3)Nc3c(Cl)cccc3)(C1)C)C(=O)OC(C2)C
• Canonical SMILES: CC1OC(=O)C2(C1)CC(OC2=O)(C)c1csc(n1)Nc1ccccc1Cl
• InChI: InChI=1S/C18H17ClN2O4S/c1-10-7-18(14(22)24-10)9-17(2,25-15(18)23)13-8-26-16(21-13)20-12-6-4-3-5-11(12)19/h3-6,8,10H,7,9H2,1-2H3,(H,20,21)
• InChIKey: ULQYHZMLWOHSDY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254507
• PubChem CID: 2938643

理论计算性质

• Acid pKa: 11.673671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.366574
• LogD (pH = 7.4): 4.366835
• Log P: 4.366861
• 摩尔折射率: 95.0788 cm^3
• 极化性: 37.47494 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