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

• ChemBase ID: 732006
• Molecular Formular: C21H33ClN4O
• Molecular Mass: 392.96592
• Monoisotopic Mass: 392.23428938
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC1CCN(CC1)CCC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H33ClN4O/c1-3-10-25-11-8-18(9-12-25)24-19-13-20(21(27)23-2)26(15-19)14-16-4-6-17(22)7-5-16/h4-7,18-20,24H,3,8-15H2,1-2H3,(H,23,27)/t19-,20-/m0/s1
• InChIKey: IFQHNVGQPXQGLH-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3172095
• LogD (pH = 7.4): -0.8555036
• Log P: 2.1152952
• Molar Refractivity: 111.969 cm^3
• Polarizability: 44.140514 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: 2.66
• LOG S: -1.63
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5