2-[benzyl(methyl)amino]-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 640983
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)C(=O)NCC[C@@H]1NCCC1
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCC[C@H]1CCCN1)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-27(18-19-8-3-2-4-9-19)24(16-20-10-5-6-11-21(20)17-24)23(28)26-15-13-22-12-7-14-25-22/h2-6,8-11,22,25H,7,12-18H2,1H3,(H,26,28)/t22-/m1/s1
• InChIKey: JZEFDLXWAKFIMO-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[benzyl(methyl)amino]-N-{2-[(2R)-2-pyrrolidinyl]ethyl}-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.712811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5381536
• LogD (pH = 7.4): -0.6707524
• Log P: 3.3114173
• Molar Refractivity: 114.5924 cm^3
• Polarizability: 44.860596 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.48
• LOG S: -4.92
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7