(2S,4S)-1-acetyl-4-[3-(dimethylamino)benzamido]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 627162
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cc(N(C)C)ccc2)C1)C(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C)NC(=O)c1cccc(c1)N(C)C)CC
• InChI: InChI=1S/C20H30N4O3/c1-6-23(7-2)20(27)18-12-16(13-24(18)14(3)25)21-19(26)15-9-8-10-17(11-15)22(4)5/h8-11,16,18H,6-7,12-13H2,1-5H3,(H,21,26)/t16-,18-/m0/s1
• InChIKey: BDKFJMCPQGCGHM-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-acetyl-4-[3-(dimethylamino)benzamido]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-acetyl-4-[3-(dimethylamino)benzamido]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-acetyl-4-{[3-(dimethylamino)benzoyl]amino}-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.183621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3858359
• LogD (pH = 7.4): 0.39321685
• Log P: 0.39331177
• Molar Refractivity: 106.2613 cm^3
• Polarizability: 39.9467 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.65
• LOG S: -2.48
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6