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

• ChemBase ID: 396090
• Molecular Formular: C23H38N4O
• Molecular Mass: 386.57402
• Monoisotopic Mass: 386.30456186
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCN(Cc2ccccc2)CC1)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C23H38N4O/c1-17(2)24-23(28)22-14-21(16-27(22)18(3)4)25-20-10-12-26(13-11-20)15-19-8-6-5-7-9-19/h5-9,17-18,20-22,25H,10-16H2,1-4H3,(H,24,28)/t21-,22+/m1/s1
• InChIKey: ZBNJCQSQAIOTDE-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.788126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1370316
• LogD (pH = 7.4): -0.5358898
• Log P: 2.1786861
• Molar Refractivity: 116.2264 cm^3
• Polarizability: 45.98916 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -1.53
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5