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

• ChemBase ID: 465442
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C17H19ClN2O3/c1-2-7-20-11-17(16(22)23)10-19(9-14(17)15(20)21)8-12-3-5-13(18)6-4-12/h2-6,14H,1,7-11H2,(H,22,23)/t14-,17-/m0/s1
• InChIKey: VXZKMIGLWPBSCY-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.313852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88308334
• LogD (pH = 7.4): -0.894249
• Log P: -0.8818622
• Molar Refractivity: 87.911 cm^3
• Polarizability: 34.027565 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: 2.69
• LOG S: -3.94
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5