8-{[(tert-butoxy)carbonyl]amino}-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

• ChemBase编号: 812185
• 分子式: C14H23NO6
• 平均质量: 301.33552
• 单一同位素质量: 301.15253746
• SMILES: O1CCOC21CCC(CC2)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1(CCC2(CC1)OCCO2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO6/c1-12(2,3)21-11(18)15-13(10(16)17)4-6-14(7-5-13)19-8-9-20-14/h4-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: VQEUODXDPTZPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(tert-butoxy)carbonyl]amino}-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
• IUPAC传统名: 8-[(tert-butoxycarbonyl)amino]-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
• 别名: 8-TERT-BUTOXYCARBONYLAMINO-1,4-DIOXA-SPIRO[4.5]DECANE-8-CARBOXYLIC ACID

登记号

• CAS号: 886362-27-2

理论计算性质

• Acid pKa: 3.8008125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24844868
• LogD (pH = 7.4): -1.8090473
• Log P: 1.452962
• 摩尔折射率: 72.8214 cm^3
• 极化性: 29.011883 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%