(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine

• ChemBase ID: 496818
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C22H25N5O/c1-16-4-6-17(7-5-16)20-12-26(13-21(20)25(2)3)22(28)18-8-10-19(11-9-18)27-14-23-24-15-27/h4-11,14-15,20-21H,12-13H2,1-3H3/t20-,21+/m0/s1
• InChIKey: PRRBJADJLKHXFS-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.742733
• LogD (pH = 7.4): 1.000765
• Log P: 2.1673465
• Molar Refractivity: 123.2327 cm^3
• Polarizability: 42.57775 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -3.13
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4