(3S,4R)-N,N-dimethyl-1-(4-phenylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 729158
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H28N2O/c1-16(2)20-14-24(15-21(20)23(3)4)22(25)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,16,20-21H,14-15H2,1-4H3/t20-,21+/m0/s1
• InChIKey: UGYVOKGJKVYCCG-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-(4-phenylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(4-phenylbenzoyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(biphenyl-4-ylcarbonyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -4.3
• Polar Surface Area: 23.55 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.86263674
• LogD (pH = 7.4): 2.423067
• Log P: 4.0962214
• Molar Refractivity: 104.2177 cm^3
• Polarizability: 41.570976 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4