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

• ChemBase编号: 439750
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)Nc2ccc(C(=O)OC)cc2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H24N2O3/c1-24-18(22)14-6-8-15(9-7-14)20-19(23)21-10-16-12-2-3-13(5-4-12)17(16)11-21/h6-9,12-13,16-17H,2-5,10-11H2,1H3,(H,20,23)/t12-,13+,16-,17+
• InChIKey: HUSSTKRDAYNQQU-AZQPONJRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.646256
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9997065
• LogD (pH = 7.4): 2.9997041
• Log P: 2.9997065
• 摩尔折射率: 92.5954 cm^3
• 极化性: 35.158073 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.22
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3