(3aS,7aR)-2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 774867
• Molecular Formular: C18H23FN2O2
• Molecular Mass: 318.3858232
• Monoisotopic Mass: 318.17435621
• SMILES: [C@]12(C(=O)O)[C@H](CN(C1)C/C=C/c1ccc(F)cc1)CCN(C2)C
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C/C=C/c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H23FN2O2/c1-20-10-8-15-11-21(13-18(15,12-20)17(22)23)9-2-3-14-4-6-16(19)7-5-14/h2-7,15H,8-13H2,1H3,(H,22,23)/b3-2+/t15-,18-/m0/s1
• InChIKey: RIRFLUOLNQJVAP-YWWBLUBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7221577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6947348
• LogD (pH = 7.4): -0.96057075
• Log P: -0.45470548
• Molar Refractivity: 89.5051 cm^3
• Polarizability: 34.021427 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -6.04
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4