(2S,4S)-4-amino-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 455137
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)[C@H](c2cc3c(cc(cc3)OC)cc2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H](c1ccc2c(c1)ccc(c2)OC)C)N
• InChI: InChI=1S/C20H25N3O3/c1-12(20(25)23-11-16(21)10-18(23)19(24)22-2)13-4-5-15-9-17(26-3)7-6-14(15)8-13/h4-9,12,16,18H,10-11,21H2,1-3H3,(H,22,24)/t12-,16-,18-/m0/s1
• InChIKey: LFQWDSFZHBUVLB-IWEFOYFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(2S)-2-(6-methoxy-2-naphthyl)propanoyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.622866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0556238
• LogD (pH = 7.4): -0.8538259
• Log P: 0.8840865
• Molar Refractivity: 99.5343 cm^3
• Polarizability: 40.133472 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.79
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4