2-(dimethylamino)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide

• ChemBase ID: 735083
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCCc2ccccc2)c(N(C)C)cccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C22H27N3O2/c1-24(2)20-13-7-6-12-19(20)22(27)23-18-15-21(26)25(16-18)14-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13,18H,8,11,14-16H2,1-2H3,(H,23,27)
• InChIKey: QQPRBWOZLSQPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
• Synonyms: 2-(dimethylamino)-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.404969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.856605
• LogD (pH = 7.4): 2.8569522
• Log P: 2.8569567
• Molar Refractivity: 108.5311 cm^3
• Polarizability: 40.948235 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.95
• LOG S: -4.68
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6