N-{2-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 689319
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)[C@@H]4NC(=O)CC4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C24H25N3O3/c28-21-9-8-20(26-21)22(29)27-13-10-16-6-7-19(14-17(16)15-27)25-23(30)24(11-12-24)18-4-2-1-3-5-18/h1-7,14,20H,8-13,15H2,(H,25,30)(H,26,28)/t20-/m1/s1
• InChIKey: XTDBDBFQPIDHCB-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{2-[(2R)-5-oxopyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-[2-(5-oxo-D-prolyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.165778
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2224255
• LogD (pH = 7.4): 2.2223604
• Log P: 2.2224264
• Molar Refractivity: 114.4838 cm^3
• Polarizability: 43.441868 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.42
• LOG S: -2.5
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4