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

• ChemBase ID: 546275
• Molecular Formular: C14H23N3O5
• Molecular Mass: 313.34952
• Monoisotopic Mass: 313.16377085
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)CC(=O)O)CCCN1CCOCC1
• Canonical SMILES: OC(=O)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C14H23N3O5/c18-13(19)10-16-8-11-12(9-16)22-14(20)17(11)3-1-2-15-4-6-21-7-5-15/h11-12H,1-10H2,(H,18,19)/t11-,12+/m0/s1
• InChIKey: XRHDRGRFCFAFQN-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3322825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.7035737
• LogD (pH = 7.4): -3.7124817
• Log P: -3.7248704
• Molar Refractivity: 77.348 cm^3
• Polarizability: 30.614195 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.27
• LOG S: -4.63
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 6