(2S,4R)-4-amino-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 356693
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: N1(C(=O)c2cc(N3CCCCC3)ccc2Cl)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(ccc1Cl)N1CCCCC1)N
• InChI: InChI=1S/C18H25ClN4O2/c1-21-17(24)16-9-12(20)11-23(16)18(25)14-10-13(5-6-15(14)19)22-7-3-2-4-8-22/h5-6,10,12,16H,2-4,7-9,11,20H2,1H3,(H,21,24)/t12-,16+/m1/s1
• InChIKey: LCROOPKBPFDEFW-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(2-chloro-5-piperidin-1-ylbenzoyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.738197 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.602084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.856997
• LogD (pH = 7.4): -0.6461074
• Log P: 1.091584
• Molar Refractivity: 99.3704 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 0.36
• LOG S: -2.17