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

• ChemBase ID: 485438
• Molecular Formular: C19H27N3O5S
• Molecular Mass: 409.49978
• Monoisotopic Mass: 409.16714198
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCCc1ccc(cc1)OC)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O5S/c1-26-16-8-6-15(7-9-16)5-4-12-22-17-13-21(14-18(17)27-19(22)23)28(24,25)20-10-2-3-11-20/h6-9,17-18H,2-5,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: GEUAFSFEZQFLIG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.250543
• LogD (pH = 7.4): 1.2505437
• Log P: 1.2505438
• Molar Refractivity: 103.7175 cm^3
• Polarizability: 41.563293 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.47
• LOG S: -3.28
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4