1-{4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl}-2-phenoxyethan-1-one

• ChemBase ID: 686748
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)N1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C18H26N4O3/c1-20-12-14(19)11-16(20)18(24)22-9-7-21(8-10-22)17(23)13-25-15-5-3-2-4-6-15/h2-6,14,16H,7-13,19H2,1H3/t14-,16-/m0/s1
• InChIKey: COGUMDOEBQAVEX-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl}-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-{4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl}-2-phenoxyethanone
• Synonyms: (3S,5S)-1-methyl-5-{[4-(phenoxyacetyl)piperazin-1-yl]carbonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.562794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.008252
• LogD (pH = 7.4): -2.6882114
• Log P: -0.7373459
• Molar Refractivity: 94.2334 cm^3
• Polarizability: 37.12745 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.44
• LOG S: -2.66
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4