(3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 563303
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cnc(nc1)COC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cnc(nc1)COC
• InChI: InChI=1S/C16H28N4O/c1-5-6-14-10-20(11-15(14)19(2)3)9-13-7-17-16(12-21-4)18-8-13/h7-8,14-15H,5-6,9-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: FDLTVANBXJPCOU-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-N,N-dimethyl-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1046116
• LogD (pH = 7.4): -0.77969223
• Log P: 1.5402426
• Molar Refractivity: 86.5469 cm^3
• Polarizability: 33.648453 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.58
• LOG S: -0.82
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7