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

• ChemBase ID: 515318
• Molecular Formular: C15H25N3
• Molecular Mass: 247.3791
• Monoisotopic Mass: 247.20484782
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cnccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cccnc1
• InChI: InChI=1S/C15H25N3/c1-4-6-14-11-18(12-15(14)17(2)3)10-13-7-5-8-16-9-13/h5,7-9,14-15H,4,6,10-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: ACKQNCJMORMNQU-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7032887
• LogD (pH = 7.4): -0.36918154
• Log P: 2.0322773
• Molar Refractivity: 76.6479 cm^3
• Polarizability: 30.201736 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: 0.01
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5