4-bromo-2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]aniline

• ChemBase ID: 6188
• Molecular Formular: C18H18BrClN2O
• Molecular Mass: 393.70532
• Monoisotopic Mass: 392.02910289
• SMILES: Clc1ccccc1C[C@H]1CCCN1C(=O)c1c(N)ccc(c1)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)N1CCC[C@@H]1Cc1ccccc1Cl)N
• InChI: InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1
• InChIKey: JEGGWFHNKPRKTO-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]aniline
• IUPAC Traditional name: 4-bromo-2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]aniline
• Synonyms: 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline

Database IDs

• PubChem SID: 160969613; 99445051
• PubChem CID: 24764441

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 4.943538
• LogD (pH = 7.4): 4.943805
• Log P: 4.9438086
• Molar Refractivity: 98.6366 cm^3
• Polarizability: 37.000874 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

ALOGPS 2.1

• Log P: 4.45
• LOG S: -5.18
• Solubility (Water): 2.61e-03 g/l

DETAILS

DrugBank - DB08580

Drug information: experimental