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

• ChemBase ID: 442816
• Molecular Formular: C15H25N3
• Molecular Mass: 247.3791
• Monoisotopic Mass: 247.20484782
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccncc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccncc1)C
• InChI: InChI=1S/C15H25N3/c1-12(2)14-10-18(11-15(14)17(3)4)9-13-5-7-16-8-6-13/h5-8,12,14-15H,9-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: PAXXTVWAAXHRJM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9924104
• LogD (pH = 7.4): -0.6141633
• Log P: 1.8747278
• Molar Refractivity: 76.5955 cm^3
• Polarizability: 30.201473 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: 1.33
• LOG S: 0.17
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4