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

• ChemBase编号: 458856
• 分子式: C25H23F3N2O4
• 平均质量: 472.4563296
• 单一同位素质量: 472.16099189
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)[C@@H]2C[C@H]3C[C@@H]2C=C3)cc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H23F3N2O4/c1-34-24(33)18-8-15(13-29-23(32)21-10-14-5-6-16(21)7-14)9-20(12-18)30-22(31)17-3-2-4-19(11-17)25(26,27)28/h2-6,8-9,11-12,14,16,21H,7,10,13H2,1H3,(H,29,32)(H,30,31)/t14-,16+,21-/m1/s1
• InChIKey: TVNKYWLJVNLMJZ-IVZHQMGZSA-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-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC传统名: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• 别名: methyl 3-({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]amino}methyl)-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.314414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.308395
• LogD (pH = 7.4): 4.30839
• Log P: 4.3083954
• 摩尔折射率: 122.5205 cm^3
• 极化性: 44.523884 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.18
• LOG S: -7.46
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6