(5S)-3-methyl-3-[2-(phenylamino)-1,3-thiazol-4-yl]-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase编号: 187260
• 分子式: C21H24N2O5S
• 平均质量: 416.49066
• 单一同位素质量: 416.14059288
• SMILES: [C@]12(C(=O)OC(c3nc(sc3)Nc3ccccc3)(C1)C)C(=O)OC(C2)COCCC
• Canonical SMILES: CCCOCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)c1csc(n1)Nc1ccccc1
• InChI: InChI=1S/C21H24N2O5S/c1-3-9-26-11-15-10-21(17(24)27-15)13-20(2,28-18(21)25)16-12-29-19(23-16)22-14-7-5-4-6-8-14/h4-8,12,15H,3,9-11,13H2,1-2H3,(H,22,23)/t15?,20?,21-/m0/s1
• InChIKey: SYFVSULCXIZWHH-UJWQOHNOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-methyl-3-[2-(phenylamino)-1,3-thiazol-4-yl]-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC传统名: (5S)-3-methyl-3-[2-(phenylamino)-1,3-thiazol-4-yl]-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

登记号

• PubChem SID: 164243170
• PubChem CID: 16396775

理论计算性质

• Acid pKa: 13.254074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.238059
• LogD (pH = 7.4): 4.238359
• Log P: 4.2383633
• 摩尔折射率: 105.8415 cm^3
• 极化性: 41.76535 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (5:1)
• 分类: Derivatives & analogs of Natural Compounds