(3aR,6aR)-2-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 314581
• Molecular Formular: C20H21FN4O3
• Molecular Mass: 384.4041432
• Monoisotopic Mass: 384.15976877
• SMILES: [C@]12([C@@H](CN(C(=O)c3cc(n[nH]3)c3c(F)cccc3)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1[nH]nc(c1)c1ccccc1F)C(=O)O
• InChI: InChI=1S/C20H21FN4O3/c1-2-7-24-9-13-10-25(12-20(13,11-24)19(27)28)18(26)17-8-16(22-23-17)14-5-3-4-6-15(14)21/h2-6,8,13H,1,7,9-12H2,(H,22,23)(H,27,28)/t13-,20-/m1/s1
• InChIKey: NZOZWLHQFFHDTQ-ZUOKHONESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-allyl-5-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.030939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0719439
• LogD (pH = 7.4): -1.0884899
• Log P: -1.0716027
• Molar Refractivity: 102.3076 cm^3
• Polarizability: 39.36883 Å^3
• Polar Surface Area: 89.53 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: 1.38
• LOG S: -3.18
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5