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

• ChemBase ID: 781551
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCCn1nccc1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCCn1cccn1)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-2-7-19-10-14-11-20(13-17(14,12-19)16(23)24)15(22)5-3-8-21-9-4-6-18-21/h2,4,6,9,14H,1,3,5,7-8,10-13H2,(H,23,24)/t14-,17-/m1/s1
• InChIKey: FIWNDIUXMOMQCJ-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3211806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6981947
• LogD (pH = 7.4): -2.7040067
• Log P: -2.6967776
• Molar Refractivity: 100.9483 cm^3
• Polarizability: 34.50037 Å^3
• Polar Surface Area: 78.67 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: 0.83
• LOG S: -2.33
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7