(2S,4S)-4-benzamido-1-cyclobutanecarbonyl-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 385307
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2ccccc2)C1)C(=O)C1CCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C1CCC1)NC(=O)c1ccccc1)CC
• InChI: InChI=1S/C21H29N3O3/c1-3-23(4-2)21(27)18-13-17(14-24(18)20(26)16-11-8-12-16)22-19(25)15-9-6-5-7-10-15/h5-7,9-10,16-18H,3-4,8,11-14H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
• InChIKey: FZMMIWYLSGFNJY-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-benzamido-1-cyclobutanecarbonyl-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-benzamido-1-cyclobutanecarbonyl-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(benzoylamino)-1-(cyclobutylcarbonyl)-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5096325
• LogD (pH = 7.4): 1.5096328
• Log P: 1.5096328
• Molar Refractivity: 103.8329 cm^3
• Polarizability: 39.91298 Å^3
• Polar Surface Area: 69.72 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: 1.37
• LOG S: -3.08
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6