(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 636495
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1oc2c(c1)cccc2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cc2c(o1)cccc2)C(=O)O
• InChI: InChI=1S/C16H16N2O4/c19-14-12-7-18(9-16(12,8-17-14)15(20)21)6-11-5-10-3-1-2-4-13(10)22-11/h1-5,12H,6-9H2,(H,17,19)(H,20,21)/t12-,16+/m0/s1
• InChIKey: JVUXMUZWTGKSOV-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(1-benzofuran-2-ylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5766666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3667057
• LogD (pH = 7.4): -2.3649907
• Log P: -2.3635476
• Molar Refractivity: 77.7654 cm^3
• Polarizability: 31.235458 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -1.93
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3