(2S,4R)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 708670
• Molecular Formular: C22H35ClN4O
• Molecular Mass: 406.9925
• Monoisotopic Mass: 406.24993944
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1CCN(CC1)CCC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H35ClN4O/c1-3-11-26-12-9-19(10-13-26)25-20-14-21(22(28)24-4-2)27(16-20)15-17-5-7-18(23)8-6-17/h5-8,19-21,25H,3-4,9-16H2,1-2H3,(H,24,28)/t20-,21+/m1/s1
• InChIKey: OFNQXRQVRCMRHS-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(4-chlorobenzyl)-N-ethyl-4-[(1-propyl-4-piperidinyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9639606
• LogD (pH = 7.4): -0.49987277
• Log P: 2.472103
• Molar Refractivity: 116.7176 cm^3
• Polarizability: 45.98304 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: 3.19
• LOG S: -2.09
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5