(3S,4R)-1-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 646655
• Molecular Formular: C13H24N4
• Molecular Mass: 236.35646
• Monoisotopic Mass: 236.20009679
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1ncc[nH]1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1[nH]ccn1
• InChI: InChI=1S/C13H24N4/c1-4-5-11-8-17(9-12(11)16(2)3)10-13-14-6-7-15-13/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,14,15)/t11-,12-/m1/s1
• InChIKey: LHMQXVRBYHUUGL-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.619003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.856234
• LogD (pH = 7.4): -1.1096175
• Log P: 1.2046462
• Molar Refractivity: 71.0866 cm^3
• Polarizability: 27.888445 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -0.98
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5