(2R,3R)-3-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 280133
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: [C@@H]1([C@@H](C2C=CC1C2)NC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N[C@@H]1C2C=CC([C@H]1C(=O)O)C2)OCc1ccccc1
• InChI: InChI=1S/C16H17NO4/c18-15(19)13-11-6-7-12(8-11)14(13)17-16(20)21-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,20)(H,18,19)/t11?,12?,13-,14-/m1/s1
• InChIKey: DGRPAZJZBQTEPY-NWINJMCUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: (2R,3R)-3-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: (2R,3R)-3-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• MDL号: MFCD20441584
• PubChem SID: 180665664
• PubChem CID: 13741188

理论计算性质

• Acid pKa: 4.1098657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.69251955
• LogD (pH = 7.4): -0.9958612
• Log P: 2.0968502
• 摩尔折射率: 76.4325 cm^3
• 极化性: 29.480486 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

理化性质

• 疏水性(logP): 2.607

产品相关信息

• 纯度: 95%