1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase ID: 651993
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C16H25N3O/c1-3-7-13-10-19(11-15(13)17)16(20)12-18(2)14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12,17H2,1-2H3/t13-,15-/m0/s1
• InChIKey: JZEOQRPQTHVQLB-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• Synonyms: (3R*,4S*)-1-{[methyl(phenyl)amino]acetyl}-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.572958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.26061
• LogD (pH = 7.4): -0.26286346
• Log P: 1.7193614
• Molar Refractivity: 82.3216 cm^3
• Polarizability: 31.895294 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.31
• LOG S: -3.18
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5