(2S,4R)-1-[(2-chlorophenyl)methyl]-4-(cyclooctylamino)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 383255
• Molecular Formular: C24H38ClN3O
• Molecular Mass: 420.03102
• Monoisotopic Mass: 419.27034053
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCCCCCC1)Cc1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NC1CCCCCCC1)CC
• InChI: InChI=1S/C24H38ClN3O/c1-3-27(4-2)24(29)23-16-21(26-20-13-8-6-5-7-9-14-20)18-28(23)17-19-12-10-11-15-22(19)25/h10-12,15,20-21,23,26H,3-9,13-14,16-18H2,1-2H3/t21-,23+/m1/s1
• InChIKey: PIKTWEHQQLHMOO-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(cyclooctylamino)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(cyclooctylamino)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2-chlorobenzyl)-4-(cyclooctylamino)-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5657237
• LogD (pH = 7.4): 2.0667837
• Log P: 4.8348584
• Molar Refractivity: 121.8554 cm^3
• Polarizability: 48.148 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 6.16
• LOG S: -2.84