(3aS,6aR)-5-(5-chloropyridin-2-yl)-3-[3-(4-methoxyphenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 427840
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)c1ncc(cc1)Cl)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H22ClN3O3/c1-26-16-7-4-14(5-8-16)3-2-10-24-17-12-23(13-18(17)27-20(24)25)19-9-6-15(21)11-22-19/h4-9,11,17-18H,2-3,10,12-13H2,1H3/t17-,18+/m0/s1
• InChIKey: NIONQRWQACUEAA-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(5-chloropyridin-2-yl)-3-[3-(4-methoxyphenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(5-chloropyridin-2-yl)-3-[3-(4-methoxyphenyl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(5-chloro-2-pyridinyl)-3-[3-(4-methoxyphenyl)propyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9831264
• LogD (pH = 7.4): 4.003203
• Log P: 4.0034657
• Molar Refractivity: 103.1961 cm^3
• Polarizability: 39.755814 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.68
• LOG S: -4.49
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5