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

• ChemBase编号: 187093
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: [C@]12(C(=O)OC(c3nc(sc3)N)(C1)C)C(=O)OC(C2)COCC(C)C
• Canonical SMILES: CC(COCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)c1csc(n1)N)C
• InChI: InChI=1S/C16H22N2O5S/c1-9(2)5-21-6-10-4-16(12(19)22-10)8-15(3,23-13(16)20)11-7-24-14(17)18-11/h7,9-10H,4-6,8H2,1-3H3,(H2,17,18)/t10?,15?,16-/m0/s1
• InChIKey: RQPYOCLYNKQFLM-XTQHVIMUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243003
• PubChem CID: 16396732

理论计算性质

• Acid pKa: 16.594366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3218896
• LogD (pH = 7.4): 2.3343234
• Log P: 2.3344843
• 摩尔折射率: 86.5273 cm^3
• 极化性: 34.08837 Å^3
• 极化表面积: 100.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds