(2S,4S)-4-amino-N-methyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 653146
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(cc(cc1C)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1c(C)cc(cc1C)C)N
• InChI: InChI=1S/C16H25N3O/c1-10-5-11(2)14(12(3)6-10)9-19-8-13(17)7-15(19)16(20)18-4/h5-6,13,15H,7-9,17H2,1-4H3,(H,18,20)/t13-,15-/m0/s1
• InChIKey: DINYHQLFYMPGLD-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(mesitylmethyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.092876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.822084
• LogD (pH = 7.4): -0.25994924
• Log P: 1.7127979
• Molar Refractivity: 82.7895 cm^3
• Polarizability: 32.049553 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -2.86
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3