(2S,4R)-4-amino-N-methyl-1-({[(2-methylphenyl)methyl]carbamoyl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 791822
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(=O)NCc1ccccc1C)N
• InChI: InChI=1S/C16H24N4O2/c1-11-5-3-4-6-12(11)8-19-15(21)10-20-9-13(17)7-14(20)16(22)18-2/h3-6,13-14H,7-10,17H2,1-2H3,(H,18,22)(H,19,21)/t13-,14+/m1/s1
• InChIKey: ABPAYLYMMOQKHS-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-({[(2-methylphenyl)methyl]carbamoyl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-({[(2-methylphenyl)methyl]carbamoyl}methyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-{2-[(2-methylbenzyl)amino]-2-oxoethyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.214001
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3534498
• LogD (pH = 7.4): -2.0784614
• Log P: -0.41932815
• Molar Refractivity: 85.5106 cm^3
• Polarizability: 33.40619 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.02
• LOG S: -2.71
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5