1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase ID: 498913
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C2CCN(C(=O)c3cc(N4C(=O)CCC4)ccc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H31N3O3/c1-16-14-24(15-17(2)28-16)19-8-11-23(12-9-19)22(27)18-5-3-6-20(13-18)25-10-4-7-21(25)26/h3,5-6,13,16-17,19H,4,7-12,14-15H2,1-2H3/t16-,17+
• InChIKey: BDRNMFXXNJARPP-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-[3-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2174662
• LogD (pH = 7.4): 0.5457211
• Log P: 1.2414733
• Molar Refractivity: 109.1672 cm^3
• Polarizability: 42.01528 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.64
• LOG S: -2.56
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3