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

• ChemBase ID: 439033
• Molecular Formular: C18H25N5O4
• Molecular Mass: 375.4222
• Monoisotopic Mass: 375.19065431
• SMILES: N1(C(=O)c2cc(ncc2)N)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)c1ccnc(c1)N
• InChI: InChI=1S/C18H25N5O4/c19-16-10-13(2-3-20-16)17(24)22-11-14-15(12-22)27-18(25)23(14)5-1-4-21-6-8-26-9-7-21/h2-3,10,14-15H,1,4-9,11-12H2,(H2,19,20)/t14-,15+/m0/s1
• InChIKey: YKPQSVQVCKRORP-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(2-aminopyridine-4-carbonyl)-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(2-aminopyridine-4-carbonyl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(2-aminoisonicotinoyl)-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): -2.0237455
• LogD (pH = 7.4): -0.76023376
• Log P: -0.67948455
• Molar Refractivity: 99.0621 cm^3
• Polarizability: 37.52686 Å^3
• Polar Surface Area: 101.23 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: -1.49
• LOG S: -1.98
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 5