(2S,4R)-4-{[(3,4-difluorophenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 817534
• Molecular Formular: C21H32F2N4O
• Molecular Mass: 394.5017864
• Monoisotopic Mass: 394.2544181
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(c(cc1)F)F)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H32F2N4O/c1-3-8-26-9-6-17(7-10-26)27-14-16(12-20(27)21(28)24-2)25-13-15-4-5-18(22)19(23)11-15/h4-5,11,16-17,20,25H,3,6-10,12-14H2,1-2H3,(H,24,28)/t16-,20+/m1/s1
• InChIKey: VLOJBFSZRASVMN-UZLBHIALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(3,4-difluorophenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{[(3,4-difluorophenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(3,4-difluorobenzyl)amino]-N-methyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.589003
• LogD (pH = 7.4): -1.8011034
• Log P: 1.7966545
• Molar Refractivity: 107.597 cm^3
• Polarizability: 41.603542 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -1.87
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5