methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-cyclohexaneamidobenzoate

• ChemBase编号: 690694
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)C1CCCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)[C@@H]2C[C@H]3C[C@@H]2C=C3)cc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C24H30N2O4/c1-30-24(29)19-10-16(14-25-23(28)21-12-15-7-8-18(21)9-15)11-20(13-19)26-22(27)17-5-3-2-4-6-17/h7-8,10-11,13,15,17-18,21H,2-6,9,12,14H2,1H3,(H,25,28)(H,26,27)/t15-,18+,21-/m1/s1
• InChIKey: DOSCMSYCDJMGQO-FYINFDKHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-cyclohexaneamidobenzoate
• IUPAC传统名: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-cyclohexaneamidobenzoate
• 别名: methyl 3-({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]amino}methyl)-5-[(cyclohexylcarbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.5402775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6898744
• LogD (pH = 7.4): 3.6898742
• Log P: 3.6898746
• 摩尔折射率: 117.0785 cm^3
• 极化性: 44.192814 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -6.35
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6