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

• ChemBase ID: 720212
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H23N3O4/c1-26-15-8-6-14(7-9-15)4-3-11-23-17-12-22(13-18(17)27-20(23)25)19(24)16-5-2-10-21-16/h2,5-10,17-18,21H,3-4,11-13H2,1H3/t17-,18+/m0/s1
• InChIKey: ICAZTOFAUCPJDG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2124693
• LogD (pH = 7.4): 2.2124693
• Log P: 2.2124693
• Molar Refractivity: 99.3142 cm^3
• Polarizability: 38.192844 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -3.46
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6