(3aS,6aS)-5-(8-chloroquinolin-2-yl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 747913
• Molecular Formular: C19H20ClN3O3
• Molecular Mass: 373.8334
• Monoisotopic Mass: 373.1193192
• SMILES: [C@]12([C@H](C(=O)N(C2)CCC)CN(C1)c1nc2c(Cl)cccc2cc1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)c1ccc2c(n1)c(Cl)ccc2)C(=O)O
• InChI: InChI=1S/C19H20ClN3O3/c1-2-8-22-10-19(18(25)26)11-23(9-13(19)17(22)24)15-7-6-12-4-3-5-14(20)16(12)21-15/h3-7,13H,2,8-11H2,1H3,(H,25,26)/t13-,19+/m0/s1
• InChIKey: OKIGCIYHHXICRR-ORAYPTAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(8-chloroquinolin-2-yl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-(8-chloroquinolin-2-yl)-1-oxo-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-5-(8-chloroquinolin-2-yl)-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.475367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5647023
• LogD (pH = 7.4): -0.12788072
• Log P: 2.3201644
• Molar Refractivity: 98.1416 cm^3
• Polarizability: 38.659622 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -3.02
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4