(2S,4R)-4-amino-N-methyl-1-[2-(4-phenylpiperidin-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 501459
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CN1CCC(CC1)c1ccccc1)N
• InChI: InChI=1S/C19H28N4O2/c1-21-19(25)17-11-16(20)12-23(17)18(24)13-22-9-7-15(8-10-22)14-5-3-2-4-6-14/h2-6,15-17H,7-13,20H2,1H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: RDKFRGDQANPZSX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[2-(4-phenylpiperidin-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[2-(4-phenylpiperidin-1-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-[(4-phenylpiperidin-1-yl)acetyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.68459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.0165668
• LogD (pH = 7.4): -2.2115529
• Log P: -0.1623574
• Molar Refractivity: 97.5391 cm^3
• Polarizability: 38.203705 Å^3
• Polar Surface Area: 78.67 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: 0.41
• LOG S: -2.06
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4