(2S,4R)-4-(cycloheptylamino)-1-(2,2-diphenylethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 527122
• Molecular Formular: C29H41N3O
• Molecular Mass: 447.65534
• Monoisotopic Mass: 447.32496295
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCCCCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)NC1CCCCCC1)C
• InChI: InChI=1S/C29H41N3O/c1-22(2)30-29(33)28-19-26(31-25-17-11-3-4-12-18-25)20-32(28)21-27(23-13-7-5-8-14-23)24-15-9-6-10-16-24/h5-10,13-16,22,25-28,31H,3-4,11-12,17-21H2,1-2H3,(H,30,33)/t26-,28+/m1/s1
• InChIKey: IACJQYLIQDQLBB-IAPPQJPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.831271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5223254
• LogD (pH = 7.4): 2.619946
• Log P: 5.4097743
• Molar Refractivity: 136.5447 cm^3
• Polarizability: 54.014713 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 6.03
• LOG S: -4.92
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7