methyl 2-(4-{[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]amino}phenoxy)acetate

• ChemBase编号: 472260
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)Nc2ccc(OCC(=O)OC)cc2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H26N2O4/c1-25-19(23)12-26-16-8-6-15(7-9-16)21-20(24)22-10-17-13-2-3-14(5-4-13)18(17)11-22/h6-9,13-14,17-18H,2-5,10-12H2,1H3,(H,21,24)/t13-,14+,17-,18+
• InChIKey: ZXJPWWSXSNZMSP-MHGIMSBQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]amino}phenoxy)acetate
• IUPAC传统名: methyl 2-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonylamino]phenoxy}acetate
• 别名: methyl (4-{[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]amino}phenoxy)acetate

理论计算性质

JChem

• Acid pKa: 13.99961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4624357
• LogD (pH = 7.4): 2.4624357
• Log P: 2.4624357
• 摩尔折射率: 97.887 cm^3
• 极化性: 37.718758 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.89
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5