(2S,4R)-1-(1-benzofuran-5-ylmethyl)-4-cyclobutaneamido-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 688379
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCC2)C1)Cc1cc2c(occ2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cco2)NC(=O)C1CCC1
• InChI: InChI=1S/C21H27N3O3/c1-2-22-21(26)18-11-17(23-20(25)15-4-3-5-15)13-24(18)12-14-6-7-19-16(10-14)8-9-27-19/h6-10,15,17-18H,2-5,11-13H2,1H3,(H,22,26)(H,23,25)/t17-,18+/m1/s1
• InChIKey: LSPBZHZDMKIGQK-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(1-benzofuran-5-ylmethyl)-4-cyclobutaneamido-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(1-benzofuran-5-ylmethyl)-4-cyclobutaneamido-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(1-benzofuran-5-ylmethyl)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.96
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.61009145
• LogD (pH = 7.4): 1.669258
• Log P: 1.7316766
• Molar Refractivity: 102.6996 cm^3
• Polarizability: 41.125107 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.104378
• H Acceptors: 3