(2S,4R)-1-(2,2-diphenylethyl)-N-(propan-2-yl)-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 600104
• Molecular Formular: C25H35N3O
• Molecular Mass: 393.5649
• Monoisotopic Mass: 393.27801276
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(C)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H35N3O/c1-18(2)26-22-15-24(25(29)27-19(3)4)28(16-22)17-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19,22-24,26H,15-17H2,1-4H3,(H,27,29)/t22-,24+/m1/s1
• InChIKey: IIHVPAWNZJTACP-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,2-diphenylethyl)-N-(propan-2-yl)-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(2,2-diphenylethyl)-N-isopropyl-4-(isopropylamino)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,2-diphenylethyl)-N-isopropyl-4-(isopropylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.829583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.038430665
• LogD (pH = 7.4): 1.3980768
• Log P: 3.939318
• Molar Refractivity: 120.0969 cm^3
• Polarizability: 47.3689 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.28
• LOG S: -2.65
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6