(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 693658
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(N(C)C)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H32N4O/c1-25-24(29)23-14-20(26-15-17-8-10-21(11-9-17)27(2)3)16-28(23)22-12-18-6-4-5-7-19(18)13-22/h4-11,20,22-23,26H,12-16H2,1-3H3,(H,25,29)/t20-,23+/m1/s1
• InChIKey: QEPPMAPUCYTRNS-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[4-(dimethylamino)benzyl]amino}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.877401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72023445
• LogD (pH = 7.4): 0.8522179
• Log P: 2.8259478
• Molar Refractivity: 119.2165 cm^3
• Polarizability: 45.827637 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -3.68
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5