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

• ChemBase ID: 351738
• Molecular Formular: C23H27FN2O3S
• Molecular Mass: 430.5354832
• Monoisotopic Mass: 430.17264195
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCOCC1)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3S/c1-28-18-6-8-19(9-7-18)30-20-14-22(23(27)25-10-12-29-13-11-25)26(16-20)15-17-4-2-3-5-21(17)24/h2-9,20,22H,10-16H2,1H3/t20-,22+/m1/s1
• InChIKey: TWAFHRTYGCIBQZ-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5125703
• LogD (pH = 7.4): 2.932508
• Log P: 3.1041522
• Molar Refractivity: 117.3902 cm^3
• Polarizability: 45.5278 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.14
• LOG S: -2.41
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5