(2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 420792
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)C2CCCC2)C1)Cc1onc(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1onc(c1)C)NC(=O)C1CCCC1)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-23(5-2)20(26)18-11-16(21-19(25)15-8-6-7-9-15)12-24(18)13-17-10-14(3)22-27-17/h10,15-16,18H,4-9,11-13H2,1-3H3,(H,21,25)/t16-,18-/m0/s1
• InChIKey: XYAWAMFMLQPEAN-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-cyclopentaneamido-N,N-diethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(cyclopentylcarbonyl)amino]-N,N-diethyl-1-[(3-methylisoxazol-5-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.25755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21243836
• LogD (pH = 7.4): 0.9852956
• Log P: 1.0135225
• Molar Refractivity: 104.0158 cm^3
• Polarizability: 40.04658 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.39
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7