(3aS,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 665053
• Molecular Formular: C17H18ClFN2O3
• Molecular Mass: 352.7878232
• Monoisotopic Mass: 352.09899835
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc(c(c1)Cl)F)C(=O)O
• InChI: InChI=1S/C17H18ClFN2O3/c1-2-5-21-10-17(16(23)24)9-20(8-12(17)15(21)22)7-11-3-4-14(19)13(18)6-11/h2-4,6,12H,1,5,7-10H2,(H,23,24)/t12-,17-/m0/s1
• InChIKey: FOTLGIRLLJPWSE-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-[(3-chloro-4-fluorophenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-5-(3-chloro-4-fluorobenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1649795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7357526
• LogD (pH = 7.4): -0.77978307
• Log P: -0.73596543
• Molar Refractivity: 88.1274 cm^3
• Polarizability: 33.79208 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.21
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5