(3aS,6aR)-5-(7-chloroquinolin-4-yl)-3-cyclopentyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 520535
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)c1c2c(cc(cc2)Cl)ncc1)C1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1C[C@@H]2[C@H](C1)N(C(=O)O2)C1CCCC1
• InChI: InChI=1S/C19H20ClN3O2/c20-12-5-6-14-15(9-12)21-8-7-16(14)22-10-17-18(11-22)25-19(24)23(17)13-3-1-2-4-13/h5-9,13,17-18H,1-4,10-11H2/t17-,18+/m0/s1
• InChIKey: DHZCLRWGLIGRAN-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(7-chloroquinolin-4-yl)-3-cyclopentyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(7-chloroquinolin-4-yl)-3-cyclopentyl-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(7-chloroquinolin-4-yl)-3-cyclopentylhexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6275449
• LogD (pH = 7.4): 3.6124265
• Log P: 3.8390052
• Molar Refractivity: 94.9422 cm^3
• Polarizability: 38.07032 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.41
• LOG S: -4.72
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2