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

• ChemBase ID: 651883
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)c2cc(ccc2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c1-15-4-2-5-16(12-15)19(24)22-13-17-18(14-22)27-20(25)23(17)7-3-6-21-8-10-26-11-9-21/h2,4-5,12,17-18H,3,6-11,13-14H2,1H3/t17-,18+/m0/s1
• InChIKey: NAPURTVVHQPCHT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(3-methylbenzoyl)-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(3-methylbenzoyl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(3-methylbenzoyl)-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): 0.06158062
• LogD (pH = 7.4): 1.2070794
• Log P: 1.2860777
• Molar Refractivity: 101.2463 cm^3
• Polarizability: 38.98989 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.03
• LOG S: -3.26
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5