(2S,4R)-4-amino-N-methyl-1-[1-(2-phenylacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 711189
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)C2CCN(C(=O)Cc3ccccc3)CC2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)C1CCN(CC1)C(=O)Cc1ccccc1)N
• InChI: InChI=1S/C20H28N4O3/c1-22-19(26)17-12-16(21)13-24(17)20(27)15-7-9-23(10-8-15)18(25)11-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,26)/t16-,17+/m1/s1
• InChIKey: LWXXJYPCTLTKBX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[1-(2-phenylacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[1-(2-phenylacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-{[1-(phenylacetyl)piperidin-4-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.434231
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7168968
• LogD (pH = 7.4): -2.5151029
• Log P: -0.7771851
• Molar Refractivity: 102.0439 cm^3
• Polarizability: 39.816723 Å^3
• Polar Surface Area: 95.74 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: -0.38
• LOG S: -2.9
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4