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

• ChemBase编号: 187330
• 分子式: C16H23BrN2O5S
• 平均质量: 435.33322
• 单一同位素质量: 434.05110485
• SMILES: [C@]12(C(=O)OC(c3nc(sc3)N)(C1)C)C(=O)OC(C2)COCCCC.Br
• Canonical SMILES: CC1(C[C@@]2(C(=O)O1)CC(OC2=O)COCCCC)c1csc(n1)N.Br
• InChI: InChI=1S/C16H22N2O5S.BrH/c1-3-4-5-21-7-10-6-16(12(19)22-10)9-15(2,23-13(16)20)11-8-24-14(17)18-11;/h8,10H,3-7,9H2,1-2H3,(H2,17,18);1H/t10?,15?,16-;/m0./s1
• InChIKey: IFNPPOVVHMCUKZ-JWNKFOSGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243240
• PubChem CID: 52993513

理论计算性质

• Acid pKa: 16.594366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4014854
• LogD (pH = 7.4): 2.4139192
• Log P: 2.4140801
• 摩尔折射率: 86.6567 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: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HBr
• 简要说明: Diastereomers (6:1)
• 分类: Derivatives & analogs of Natural Compounds