N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 840936
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: N1(C(=O)CCC1)C(C(=O)NCC1(N(Cc2ccccc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H31N3O2/c1-19(28-14-8-13-23(28)29)24(30)26-18-25(15-21-11-6-7-12-22(21)16-25)27(2)17-20-9-4-3-5-10-20/h3-7,9-12,19H,8,13-18H2,1-2H3,(H,26,30)
• InChIKey: YPIQZQNOJGOMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(2-oxo-1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.568692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32355708
• LogD (pH = 7.4): 1.2604612
• Log P: 2.887224
• Molar Refractivity: 119.3207 cm^3
• Polarizability: 46.35165 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: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -3.49
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7