2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}benzoic acid

• ChemBase ID: 526999
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1c(C(=O)O)cccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C15H20N2O2/c1-16-7-6-12-9-17(10-14(12)16)8-11-4-2-3-5-13(11)15(18)19/h2-5,12,14H,6-10H2,1H3,(H,18,19)/t12-,14+/m0/s1
• InChIKey: PULCAWQCFWUDHC-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}benzoic acid
• Synonyms: 2-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0331354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5529364
• LogD (pH = 7.4): -1.1942946
• Log P: -1.1928926
• Molar Refractivity: 75.1274 cm^3
• Polarizability: 28.97394 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.01
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3