4-[(2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase ID: 319468
• Molecular Formular: C24H29FN2O3S
• Molecular Mass: 444.5620632
• Monoisotopic Mass: 444.18829202
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O3S/c1-2-30-23-6-4-3-5-18(23)16-27-17-21(31-20-9-7-19(25)8-10-20)15-22(27)24(28)26-11-13-29-14-12-26/h3-10,21-22H,2,11-17H2,1H3/t21-,22+/m1/s1
• InChIKey: OHGZCJBXFZCMNM-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[(2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• Synonyms: 4-{(4R)-1-(2-ethoxybenzyl)-4-[(4-fluorophenyl)thio]-L-prolyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6371166
• LogD (pH = 7.4): 3.1952422
• Log P: 3.4609601
• Molar Refractivity: 122.1388 cm^3
• Polarizability: 47.367023 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.67
• LOG S: -3.44
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5