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

• ChemBase ID: 850308
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1c(nccc1)N)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1cccnc1N
• InChI: InChI=1S/C18H27N5O3/c19-17-14(3-1-4-20-17)11-22-12-15-16(13-22)26-18(24)23(15)6-2-5-21-7-9-25-10-8-21/h1,3-4,15-16H,2,5-13H2,(H2,19,20)/t15-,16+/m0/s1
• InChIKey: SUGYPBQJDCCDHG-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.301656
• LogD (pH = 7.4): -0.1629894
• Log P: -0.036080208
• Molar Refractivity: 98.733 cm^3
• Polarizability: 37.994747 Å^3
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.31
• LOG S: -1.87
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 6