5-{[(tert-butoxy)carbonyl]amino}-1,2,3,4,5,6-hexahydropentalene-2-carboxylic acid

• ChemBase编号: 280899
• 分子式: C14H21NO4
• 平均质量: 267.32084
• 单一同位素质量: 267.14705816
• SMILES: C12=C(CC(C(=O)O)C1)CC(NC(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2=C(C1)CC(C2)C(=O)O
• InChI: InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-11-6-8-4-10(12(16)17)5-9(8)7-11/h10-11H,4-7H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: LGULTVZOUWQSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(tert-butoxy)carbonyl]amino}-1,2,3,4,5,6-hexahydropentalene-2-carboxylic acid
• IUPAC传统名: 5-[(tert-butoxycarbonyl)amino]-1,2,3,4,5,6-hexahydropentalene-2-carboxylic acid
• 别名: 5-[(tert-butoxycarbonyl)amino]-1,2,3,4,5,6-hexahydropentalene-2-carboxylic acid

登记号

• MDL号: MFCD09971760
• PubChem SID: 180666430
• PubChem CID: 25324801

理论计算性质

• Acid pKa: 4.0543423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.092344984
• LogD (pH = 7.4): -1.5773474
• Log P: 1.5497285
• 摩尔折射率: 69.9243 cm^3
• 极化性: 27.27973 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.423

产品相关信息

• 纯度: 95%