(2S,4S)-4-{[(2,6-difluorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 638509
• Molecular Formular: C22H34F2N4O
• Molecular Mass: 408.5283664
• Monoisotopic Mass: 408.27006817
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(F)cccc1F)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1c(F)cccc1F
• InChI: InChI=1S/C22H34F2N4O/c1-3-10-27-11-8-17(9-12-27)28-15-16(13-21(28)22(29)25-4-2)26-14-18-19(23)6-5-7-20(18)24/h5-7,16-17,21,26H,3-4,8-15H2,1-2H3,(H,25,29)/t16-,21-/m0/s1
• InChIKey: OKGGVGTUUZUIPD-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{[(2,6-difluorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{[(2,6-difluorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(2,6-difluorobenzyl)amino]-N-ethyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.387464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5915174
• LogD (pH = 7.4): -0.6224042
• Log P: 2.1534624
• Molar Refractivity: 112.3456 cm^3
• Polarizability: 43.44161 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -2.18
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5