methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate

• ChemBase编号: 830817
• 分子式: C25H26N2O7S
• 平均质量: 498.54814
• 单一同位素质量: 498.14607218
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H26N2O7S/c1-32-25(29)18-9-16(14-26-24(28)21-11-15-2-3-17(21)8-15)10-19(12-18)27-35(30,31)20-4-5-22-23(13-20)34-7-6-33-22/h2-5,9-10,12-13,15,17,21,27H,6-8,11,14H2,1H3,(H,26,28)/t15-,17+,21-/m1/s1
• InChIKey: YFSNYQVUKVLDBS-LDBYXDLTSA-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-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate
• IUPAC传统名: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate
• 别名: methyl 3-({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]amino}methyl)-5-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 7.7554593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3373296
• LogD (pH = 7.4): 2.2020793
• Log P: 2.33946
• 摩尔折射率: 128.8029 cm^3
• 极化性: 50.070713 Å^3
• 极化表面积: 120.03 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: 7
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.99
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 6