8-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

• ChemBase编号: 813184
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: O1CCOC21CCC(CC2)(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC1(CCC2(CC1)OCCO2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H25NO6/c26-21(27)23(9-11-24(12-10-23)30-13-14-31-24)25-22(28)29-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20H,9-15H2,(H,25,28)(H,26,27)
• InChIKey: JACJNSRYTDVVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
• IUPAC传统名: 8-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
• 别名: 8-[[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO]-1,4-DIOXASPIRO[4.5]DECANE-8-CARBOXYLIC ACID

登记号

• CAS号: 369403-24-7

理论计算性质

• Acid pKa: 3.6600044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7474533
• LogD (pH = 7.4): 0.26374626
• Log P: 3.584893
• 摩尔折射率: 112.0282 cm^3
• 极化性: 44.980606 Å^3
• 极化表面积: 94.09 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

• 纯度: 98%