1-[(2-chlorophenyl)methyl]-4-[(cyclopropylmethyl)amino]pyrrolidin-2-one

• ChemBase ID: 682167
• Molecular Formular: C15H19ClN2O
• Molecular Mass: 278.77716
• Monoisotopic Mass: 278.11859092
• SMILES: N1(C(=O)CC(C1)NCC1CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NCC1CC1
• InChI: InChI=1S/C15H19ClN2O/c16-14-4-2-1-3-12(14)9-18-10-13(7-15(18)19)17-8-11-5-6-11/h1-4,11,13,17H,5-10H2
• InChIKey: OZHAZLBDLOEBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-4-[(cyclopropylmethyl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-4-[(cyclopropylmethyl)amino]pyrrolidin-2-one
• Synonyms: 1-(2-chlorobenzyl)-4-[(cyclopropylmethyl)amino]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0036596
• LogD (pH = 7.4): 0.13789196
• Log P: 2.1598642
• Molar Refractivity: 76.1536 cm^3
• Polarizability: 30.042683 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -2.21
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5