(3aR,6aS)-5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 322873
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(cc2c(c1)CCC2)OCC)C(=O)O
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-2-25-16-7-13-5-3-4-12(13)6-14(16)8-21-9-15-17(22)20-10-19(15,11-21)18(23)24/h6-7,15H,2-5,8-11H2,1H3,(H,20,22)(H,23,24)/t15-,19+/m0/s1
• InChIKey: LZDNEYCIMSXQCF-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9665127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.236195
• LogD (pH = 7.4): -1.2420014
• Log P: -1.2356652
• Molar Refractivity: 93.1398 cm^3
• Polarizability: 35.873806 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -3.2
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5