methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-(quinoline-8-sulfonamido)benzoate

• ChemBase编号: 389270
• 分子式: C26H25N3O5S
• 平均质量: 491.5588
• 单一同位素质量: 491.15149192
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: COC(=O)c1cc(CNC(=O)[C@@H]2C[C@H]3C[C@@H]2C=C3)cc(c1)NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C26H25N3O5S/c1-34-26(31)20-11-17(15-28-25(30)22-13-16-7-8-19(22)10-16)12-21(14-20)29-35(32,33)23-6-2-4-18-5-3-9-27-24(18)23/h2-9,11-12,14,16,19,22,29H,10,13,15H2,1H3,(H,28,30)/t16-,19+,22-/m1/s1
• InChIKey: RFSBTUPUUWXAOQ-GTCCEBARSA-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-(quinoline-8-sulfonamido)benzoate
• IUPAC传统名: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-(quinoline-8-sulfonamido)benzoate
• 别名: methyl 3-({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]amino}methyl)-5-[(8-quinolinylsulfonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 6.882693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.968394
• LogD (pH = 7.4): 2.4898314
• Log P: 2.9839818
• 摩尔折射率: 131.7668 cm^3
• 极化性: 52.310745 Å^3
• 极化表面积: 114.46 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: 6
• 质子供体: 2
• Log P: 3.46
• LOG S: -5.33
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 6