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

• ChemBase ID: 841310
• Molecular Formular: C19H25FN2O3
• Molecular Mass: 348.4118032
• Monoisotopic Mass: 348.18492089
• SMILES: [C@@]12([C@H](CN(C1)CCOC)CN(C2)C/C=C/c1ccc(F)cc1)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C/C=C/c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H25FN2O3/c1-25-10-9-22-12-16-11-21(13-19(16,14-22)18(23)24)8-2-3-15-4-6-17(20)7-5-15/h2-7,16H,8-14H2,1H3,(H,23,24)/b3-2+/t16-,19-/m0/s1
• InChIKey: ULHXVDDMFXQJBT-IOWAXEIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6266873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7479937
• LogD (pH = 7.4): -1.1545473
• Log P: -0.8934068
• Molar Refractivity: 95.8488 cm^3
• Polarizability: 36.569916 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -5.64
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7