(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-amine

• ChemBase ID: 577627
• Molecular Formular: C19H25N3
• Molecular Mass: 295.4219
• Monoisotopic Mass: 295.20484782
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnccc1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cccnc1)C
• InChI: InChI=1S/C19H25N3/c1-15-6-8-17(9-7-15)18-13-22(14-19(18)21(2)3)12-16-5-4-10-20-11-16/h4-11,18-19H,12-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: KHVCPBVPABGNRM-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.82641685
• LogD (pH = 7.4): 0.63950634
• Log P: 2.7903655
• Molar Refractivity: 92.5821 cm^3
• Polarizability: 35.98068 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.94
• LOG S: -0.7
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4