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

• ChemBase ID: 582037
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)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)c1cccc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H28N2O/c1-16(2)20-14-24(15-21(20)23(3)4)22(25)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-13,16,20-21H,14-15H2,1-4H3/t20-,21+/m0/s1
• InChIKey: SPRURVOCKJMDLH-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• 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: 41.570904 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.21
• LOG S: -4.39
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4