(3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 568520
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: [C@@]12([C@H](CN(C1)Cc1oc(cc1)Cl)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc(o1)Cl)C(=O)O
• InChI: InChI=1S/C13H17ClN2O3/c1-15-4-9-5-16(6-10-2-3-11(14)19-10)8-13(9,7-15)12(17)18/h2-3,9H,4-8H2,1H3,(H,17,18)/t9-,13-/m0/s1
• InChIKey: NFWMMWPQCNYGJL-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(5-chloro-2-furyl)methyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6917214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.41599
• LogD (pH = 7.4): -2.261702
• Log P: -2.2055228
• Molar Refractivity: 71.4671 cm^3
• Polarizability: 27.898508 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -4.71
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3