(1S,4S)-2-[4-(morpholin-4-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase ID: 724503
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C16H21N3O2/c20-16(19-11-13-9-15(19)10-17-13)12-1-3-14(4-2-12)18-5-7-21-8-6-18/h1-4,13,15,17H,5-11H2/t13-,15-/m0/s1
• InChIKey: KLHCMHALUCMJLH-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[4-(morpholin-4-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[4-(morpholin-4-yl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-[4-(4-morpholinyl)benzoyl]-2,5-diazabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5599847
• LogD (pH = 7.4): -1.5888246
• Log P: 0.6328222
• Molar Refractivity: 81.4251 cm^3
• Polarizability: 30.909487 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -1.66
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2