2-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)benzoic acid

• ChemBase ID: 486642
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2c(C(=O)O)cccc2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H24N2O4/c20-16-12-23-11-15(16)19-7-3-6-18(8-9-19)10-13-4-1-2-5-14(13)17(21)22/h1-2,4-5,15-16,20H,3,6-12H2,(H,21,22)/t15-,16-/m0/s1
• InChIKey: DGMSBNVBAIQLRD-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)benzoic acid
• Synonyms: 2-({4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepan-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1157868
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1350093
• LogD (pH = 7.4): -2.0491736
• Log P: -2.0460167
• Molar Refractivity: 87.4796 cm^3
• Polarizability: 33.986908 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.35
• LOG S: -2.69
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4