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 ID: 830817
• Molecular Formular: C25H26N2O7S
• Molecular Mass: 498.54814
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7554593
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3373296
• LogD (pH = 7.4): 2.2020793
• Log P: 2.33946
• Molar Refractivity: 128.8029 cm^3
• Polarizability: 50.070713 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.08
• LOG S: -4.99
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 6