(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 790129
• Molecular Formular: C25H32FN3O2S
• Molecular Mass: 457.6038832
• Monoisotopic Mass: 457.2199265
• SMILES: N1([C@H](C(=O)NCc2c(OC)cccc2)C[C@H](C1)Sc1ccc(F)cc1)C1CCN(CC1)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O2S/c1-28-13-11-20(12-14-28)29-17-22(32-21-9-7-19(26)8-10-21)15-23(29)25(30)27-16-18-5-3-4-6-24(18)31-2/h3-10,20,22-23H,11-17H2,1-2H3,(H,27,30)/t22-,23+/m1/s1
• InChIKey: NBITXVJNERYKRW-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-fluorophenyl)thio]-N-(2-methoxybenzyl)-1-(1-methyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99062514
• LogD (pH = 7.4): 1.4089082
• Log P: 3.1257827
• Molar Refractivity: 128.8701 cm^3
• Polarizability: 50.033974 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -3.96
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6