(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 580406
• Molecular Formular: C26H32FN3OS
• Molecular Mass: 453.6151832
• Monoisotopic Mass: 453.22501188
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(F)cc1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1CCN(CC1)Cc1ccccc1)Sc1ccc(cc1)F)NC1CC1
• InChI: InChI=1S/C26H32FN3OS/c27-20-6-10-23(11-7-20)32-24-16-25(26(31)28-21-8-9-21)30(18-24)22-12-14-29(15-13-22)17-19-4-2-1-3-5-19/h1-7,10-11,21-22,24-25H,8-9,12-18H2,(H,28,31)/t24-,25+/m1/s1
• InChIKey: VUACKTFLZPDYAA-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(1-benzyl-4-piperidinyl)-N-cyclopropyl-4-[(4-fluorophenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55793047
• LogD (pH = 7.4): 1.9138172
• Log P: 3.7490184
• Molar Refractivity: 129.6181 cm^3
• Polarizability: 50.471684 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -4.54
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7