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

• ChemBase编号: 680918
• 分子式: C23H23FN2O5S
• 平均质量: 458.5025232
• 单一同位素质量: 458.13117107
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)[C@@H]2C[C@H]3C[C@@H]2C=C3)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H23FN2O5S/c1-31-23(28)17-9-15(13-25-22(27)21-11-14-2-3-16(21)8-14)10-19(12-17)26-32(29,30)20-6-4-18(24)5-7-20/h2-7,9-10,12,14,16,21,26H,8,11,13H2,1H3,(H,25,27)/t14-,16+,21-/m1/s1
• InChIKey: DDMVSUZRLVKECF-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-(4-fluorobenzenesulfonamido)benzoate
• IUPAC传统名: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-(4-fluorobenzenesulfonamido)benzoate
• 别名: methyl 3-({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]amino}methyl)-5-{[(4-fluorophenyl)sulfonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 7.813023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9671626
• LogD (pH = 7.4): 2.8458824
• Log P: 2.9690292
• 摩尔折射率: 118.0619 cm^3
• 极化性: 45.42378 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -5.21
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6