(2S,4S)-4-{2-[4-(dimethylamino)phenyl]acetamido}-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 689137
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: [C@@H]1(N(C[C@H](C1)NC(=O)Cc1ccc(N(C)C)cc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Cc1ccc(cc1)N(C)C)CC
• InChI: InChI=1S/C20H32N4O2/c1-6-24(7-2)20(26)18-13-16(14-23(18)5)21-19(25)12-15-8-10-17(11-9-15)22(3)4/h8-11,16,18H,6-7,12-14H2,1-5H3,(H,21,25)/t16-,18-/m0/s1
• InChIKey: IPBPRWPOILJTOQ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{2-[4-(dimethylamino)phenyl]acetamido}-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{2-[4-(dimethylamino)phenyl]acetamido}-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-({[4-(dimethylamino)phenyl]acetyl}amino)-N,N-diethyl-1-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.867464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57570523
• LogD (pH = 7.4): 0.9583088
• Log P: 1.1465828
• Molar Refractivity: 106.0415 cm^3
• Polarizability: 40.461224 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.82
• LOG S: -2.53
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7