1-{4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 321923
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1ccc(N3C(=O)CCC3)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(cc1)N1CCCC1=O)O
• InChI: InChI=1S/C20H26N2O4/c1-26-17-13-16(23)20(17)8-11-21(12-9-20)19(25)14-4-6-15(7-5-14)22-10-2-3-18(22)24/h4-7,16-17,23H,2-3,8-13H2,1H3/t16-,17+/m1/s1
• InChIKey: CBPIJZPXPAJLPF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-(4-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]carbonyl}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12700295
• LogD (pH = 7.4): 0.12700309
• Log P: 0.12700312
• Molar Refractivity: 97.5071 cm^3
• Polarizability: 37.45102 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -2.86
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3