1-{4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 365432
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H23N3O2/c22-17-2-1-10-21(17)16-7-3-13(4-8-16)18(23)20-11-9-14-5-6-15(12-20)19-14/h3-4,7-8,14-15,19H,1-2,5-6,9-12H2/t14-,15+/m1/s1
• InChIKey: GSASWFYBHBZXJI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-{4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]phenyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.586941
• LogD (pH = 7.4): -2.281149
• Log P: 0.6493806
• Molar Refractivity: 88.3062 cm^3
• Polarizability: 33.954662 Å^3
• Polar Surface Area: 52.65 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: 1.16
• LOG S: -2.47
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2