2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}bicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase编号: 38496
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: C1C2CC(C(C1)C2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1(CC2CC1CC2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H23NO4/c25-21(26)23(12-14-9-10-15(23)11-14)24-22(27)28-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,14-15,20H,9-13H2,(H,24,27)(H,25,26)
• InChIKey: FDSJQWJNLQURMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}bicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC传统名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}bicyclo[2.2.1]heptane-2-carboxylic acid
• 别名: Fmoc-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid (mixture of isomers)

登记号

• MDL号: MFCD12547706
• PubChem SID: 161001803
• PubChem CID: 22569041

理论计算性质

• Acid pKa: 3.7719061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5183342
• LogD (pH = 7.4): 0.97260845
• Log P: 4.247668
• 摩尔折射率: 103.7542 cm^3
• 极化性: 41.74564 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false