2-{[2-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 428739
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H22N2O3/c21-17(22)11-20-16-4-2-1-3-15(16)18(23)19-8-7-14-10-12-5-6-13(14)9-12/h1-6,12-14,20H,7-11H2,(H,19,23)(H,21,22)/t12-,13+,14-/m1/s1
• InChIKey: ZMSJMVKHPUIJHJ-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[2-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({2-[({2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.954181
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8785723
• LogD (pH = 7.4): -0.75100935
• Log P: 2.4330437
• 摩尔折射率: 90.5451 cm^3
• 极化性: 33.380745 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.02
• LOG S: -4.07
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7