2-[(3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 784494
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C(=O)(N[C@H]1[C@H]2C[C@@H](C1)CC2)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C16H20N2O3/c19-15(20)9-17-13-3-1-2-12(8-13)16(21)18-14-7-10-4-5-11(14)6-10/h1-3,8,10-11,14,17H,4-7,9H2,(H,18,21)(H,19,20)/t10-,11+,14+/m0/s1
• InChIKey: UYLYYJPVCLHDSX-MISXGVKJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.2674778
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.28351912
• LogD (pH = 7.4): -1.7502093
• Log P: 0.7663006
• 摩尔折射率: 79.9427 cm^3
• 极化性: 29.952778 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.96
• LOG S: -2.97
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5