(3R,4S)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 817541
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1(C(=O)c2nc(COC)ccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(n1)COC
• InChI: InChI=1S/C15H23N3O2/c1-3-5-11-8-18(9-13(11)16)15(19)14-7-4-6-12(17-14)10-20-2/h4,6-7,11,13H,3,5,8-10,16H2,1-2H3/t11-,13-/m0/s1
• InChIKey: GCONTDAZXKVODB-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0635853
• LogD (pH = 7.4): -1.0655456
• Log P: 0.9163437
• Molar Refractivity: 77.5806 cm^3
• Polarizability: 30.32911 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -2.59
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5