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

• ChemBase ID: 779336
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C16H24N2O2/c1-3-5-13-10-18(11-15(13)17)16(19)9-12-6-4-7-14(8-12)20-2/h4,6-8,13,15H,3,5,9-11,17H2,1-2H3/t13-,15-/m0/s1
• InChIKey: ZFMNLVJBBVSPGZ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.366562
• LogD (pH = 7.4): -0.36883107
• Log P: 1.6134113
• Molar Refractivity: 79.5792 cm^3
• Polarizability: 31.423267 Å^3
• Polar Surface Area: 55.56 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: 2.13
• LOG S: -3.04
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5