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

• ChemBase ID: 818610
• Molecular Formular: C21H25N3O5
• Molecular Mass: 399.4403
• Monoisotopic Mass: 399.17942092
• SMILES: N1(C(=O)c2oc3c(c2)cccc3)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H25N3O5/c25-20(18-12-15-4-1-2-5-17(15)28-18)23-13-16-19(14-23)29-21(26)24(16)7-3-6-22-8-10-27-11-9-22/h1-2,4-5,12,16,19H,3,6-11,13-14H2/t16-,19+/m0/s1
• InChIKey: JPVXGMCVBSABSC-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37271613
• LogD (pH = 7.4): 0.7727826
• Log P: 0.85178083
• Molar Refractivity: 104.9237 cm^3
• Polarizability: 41.60623 Å^3
• Polar Surface Area: 75.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.34
• LOG S: -3.13
• Polar Surface Area: 75.46 Å^2
• Rotatable Bonds: 5