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

• ChemBase ID: 535757
• Molecular Formular: C16H23N5O4
• Molecular Mass: 349.38492
• Monoisotopic Mass: 349.17500424
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C(c1cc[nH]n1)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C16H23N5O4/c22-15(12-2-3-17-18-12)20-10-13-14(11-20)25-16(23)21(13)5-1-4-19-6-8-24-9-7-19/h2-3,13-14H,1,4-11H2,(H,17,18)/t13-,14+/m0/s1
• InChIKey: HUBSCVBOBOZSTC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.303171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7618147
• LogD (pH = 7.4): -0.61684585
• Log P: -0.5373094
• Molar Refractivity: 89.5205 cm^3
• Polarizability: 34.138355 Å^3
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.53
• LOG S: -0.9
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 5