(3aS,6aS)-2-[(4Z)-hept-4-en-1-yl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 864526
• Molecular Formular: C15H26N2O2
• Molecular Mass: 266.37914
• Monoisotopic Mass: 266.19942808
• SMILES: [C@]12([C@@H](CN(C1)C)CN(C2)CCC/C=C\CC)C(=O)O
• Canonical SMILES: CC/C=C\CCCN1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C15H26N2O2/c1-3-4-5-6-7-8-17-10-13-9-16(2)11-15(13,12-17)14(18)19/h4-5,13H,3,6-12H2,1-2H3,(H,18,19)/b5-4-/t13-,15-/m0/s1
• InChIKey: WXUGNZXMFWPUGN-CWHGNCJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.912418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.456137
• LogD (pH = 7.4): -1.6915934
• Log P: -1.0346545
• Molar Refractivity: 78.4509 cm^3
• Polarizability: 30.22019 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -4.07
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6