(2S,4S)-4-amino-1-[4-(4-methoxyphenyl)butanoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 705524
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCCc1ccc(cc1)OC)N
• InChI: InChI=1S/C17H25N3O3/c1-19-17(22)15-10-13(18)11-20(15)16(21)5-3-4-12-6-8-14(23-2)9-7-12/h6-9,13,15H,3-5,10-11,18H2,1-2H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: QRJLPGCSJNQYAC-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[4-(4-methoxyphenyl)butanoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[4-(4-methoxyphenyl)butanoyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[4-(4-methoxyphenyl)butanoyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.551605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6989517
• LogD (pH = 7.4): -1.4971621
• Log P: 0.24076079
• Molar Refractivity: 87.7116 cm^3
• Polarizability: 34.48188 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -1.91
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6