(3aS,6aS)-2-ethyl-5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 646229
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)C/C=C/c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C/C=C/c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-3-21-13-19(18(23)24)12-20(11-15(19)17(21)22)10-6-8-14-7-4-5-9-16(14)25-2/h4-9,15H,3,10-13H2,1-2H3,(H,23,24)/b8-6+/t15-,19-/m0/s1
• InChIKey: JUVGCDJQGDITMG-DGOSOICDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-ethyl-5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-ethyl-5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-ethyl-5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1053374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.409896
• LogD (pH = 7.4): -1.4194453
• Log P: -1.4092125
• Molar Refractivity: 95.4739 cm^3
• Polarizability: 36.57859 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -3.8
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6