(3aR,6aR)-2-[2-(3-fluoro-4-methylphenyl)acetyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 359340
• Molecular Formular: C18H23FN2O4
• Molecular Mass: 350.3846232
• Monoisotopic Mass: 350.16418545
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1cc(c(cc1)C)F)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccc(c(c1)F)C)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c1-12-2-3-13(6-15(12)19)7-16(23)21-9-14-8-20(4-5-22)10-18(14,11-21)17(24)25/h2-3,6,14,22H,4-5,7-11H2,1H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: PWCYYNAQCXRMOU-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[2-(3-fluoro-4-methylphenyl)acetyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[2-(3-fluoro-4-methylphenyl)acetyl]-5-(2-hydroxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(3-fluoro-4-methylphenyl)acetyl]-5-(2-hydroxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2534785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2575872
• LogD (pH = 7.4): -2.2608724
• Log P: -2.256342
• Molar Refractivity: 90.2007 cm^3
• Polarizability: 34.510754 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.09
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5