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

• ChemBase ID: 549414
• Molecular Formular: C19H23FN2O4
• Molecular Mass: 362.3953232
• Monoisotopic Mass: 362.16418545
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)CCCOc1ccc(F)cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)CCCOc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H23FN2O4/c1-2-8-22-13-19(18(24)25)12-21(11-16(19)17(22)23)9-3-10-26-15-6-4-14(20)5-7-15/h2,4-7,16H,1,3,8-13H2,(H,24,25)/t16-,19-/m0/s1
• InChIKey: RGVUHTHGEVKNJC-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1170175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3666543
• LogD (pH = 7.4): -1.3669742
• Log P: -1.365686
• Molar Refractivity: 94.1276 cm^3
• Polarizability: 36.219433 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -4.34
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8