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

• ChemBase编号: 201291
• 分子式: C19H19ClN2O4S
• 平均质量: 406.88316
• 单一同位素质量: 406.07540578
• SMILES: C12(C(=O)OC(c3nc(sc3)Nc3c(Cl)cccc3)(C1)C)C(=O)OC(C2)(C)C
• Canonical SMILES: O=C1OC(CC21CC(OC2=O)(C)C)(C)c1csc(n1)Nc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O4S/c1-17(2)9-19(14(23)25-17)10-18(3,26-15(19)24)13-8-27-16(22-13)21-12-7-5-4-6-11(12)20/h4-8H,9-10H2,1-3H3,(H,21,22)
• InChIKey: YISCEAHIFCOHOK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257201
• PubChem CID: 3255250

理论计算性质

• Acid pKa: 11.673671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6471505
• LogD (pH = 7.4): 4.647412
• Log P: 4.6474376
• 摩尔折射率: 99.717 cm^3
• 极化性: 39.30125 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

• 分类: Derivatives & analogs of Natural Compounds