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

• ChemBase ID: 678774
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCN(Cc2ccccc2)CC1)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H34N4O/c1-16(2)25-15-19(13-20(25)21(26)22-3)23-18-9-11-24(12-10-18)14-17-7-5-4-6-8-17/h4-8,16,18-20,23H,9-15H2,1-3H3,(H,22,26)/t19-,20+/m1/s1
• InChIKey: BIPFPUVNEOGMKD-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(1-benzylpiperidin-4-yl)amino]-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(1-benzylpiperidin-4-yl)amino]-1-isopropyl-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(1-benzyl-4-piperidinyl)amino]-1-isopropyl-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.944927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8940783
• LogD (pH = 7.4): -1.3032928
• Log P: 1.4053032
• Molar Refractivity: 107.059 cm^3
• Polarizability: 42.298836 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -0.72
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5