(3aS,6aS)-2-[(3-fluorophenyl)methyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 701888
• Molecular Formular: C17H23FN2O3
• Molecular Mass: 322.3745232
• Monoisotopic Mass: 322.16927083
• SMILES: [C@]12([C@@H](CN(C1)Cc1cc(F)ccc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C17H23FN2O3/c1-23-6-5-19-9-14-10-20(12-17(14,11-19)16(21)22)8-13-3-2-4-15(18)7-13/h2-4,7,14H,5-6,8-12H2,1H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: BQTBHTNOXOCSIA-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7056358
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.260665
• LogD (pH = 7.4): -1.717061
• Log P: -1.5043168
• Molar Refractivity: 85.5302 cm^3
• Polarizability: 33.07336 Å^3
• Polar Surface Area: 53.01 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: 1.48
• LOG S: -4.88
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6