(3aR,6aS)-5-(5-chloronaphthalene-1-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 838271
• Molecular Formular: C18H15ClN2O4
• Molecular Mass: 358.7757
• Monoisotopic Mass: 358.07203465
• SMILES: [C@]12([C@@H](CN(C(=O)c3c4c(c(Cl)ccc4)ccc3)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1cccc2c1cccc2Cl)C(=O)O
• InChI: InChI=1S/C18H15ClN2O4/c19-14-6-2-3-10-11(14)4-1-5-12(10)16(23)21-7-13-15(22)20-8-18(13,9-21)17(24)25/h1-6,13H,7-9H2,(H,20,22)(H,24,25)/t13-,18+/m0/s1
• InChIKey: YCBVQDFWZMNJMT-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(5-chloronaphthalene-1-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(5-chloronaphthalene-1-carbonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(5-chloro-1-naphthoyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.003865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26736072
• LogD (pH = 7.4): -1.9184369
• Log P: 1.2384148
• Molar Refractivity: 90.6309 cm^3
• Polarizability: 35.736633 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.31
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2