(3aR,6aS)-5-(6-chloro-8-methylquinolin-4-yl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 330779
• Molecular Formular: C17H16ClN3O3
• Molecular Mass: 345.78024
• Monoisotopic Mass: 345.08801907
• SMILES: [C@]12([C@@H](CN(C1)c1c3c(c(cc(c3)Cl)C)ncc1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)c1ccnc2c1cc(Cl)cc2C)C(=O)O
• InChI: InChI=1S/C17H16ClN3O3/c1-9-4-10(18)5-11-13(2-3-19-14(9)11)21-6-12-15(22)20-7-17(12,8-21)16(23)24/h2-5,12H,6-8H2,1H3,(H,20,22)(H,23,24)/t12-,17+/m0/s1
• InChIKey: WKOFEDFSLOEXGX-YVEFUNNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(6-chloro-8-methylquinolin-4-yl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(6-chloro-8-methylquinolin-4-yl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(6-chloro-8-methylquinolin-4-yl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0769987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17321454
• LogD (pH = 7.4): -0.27175403
• Log P: 0.14593579
• Molar Refractivity: 88.7 cm^3
• Polarizability: 34.88697 Å^3
• Polar Surface Area: 82.53 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: 1.1
• LOG S: -2.66
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2