(2S,4S)-1-cyclopentyl-N,N-diethyl-4-(3-methylthiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 768439
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2c(ccs2)C)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1sccc1C)CC
• InChI: InChI=1S/C20H31N3O2S/c1-4-22(5-2)20(25)17-12-15(13-23(17)16-8-6-7-9-16)21-19(24)18-14(3)10-11-26-18/h10-11,15-17H,4-9,12-13H2,1-3H3,(H,21,24)/t15-,17-/m0/s1
• InChIKey: MIGBWZXUDCOASV-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-cyclopentyl-N,N-diethyl-4-(3-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-cyclopentyl-N,N-diethyl-4-(3-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-cyclopentyl-N,N-diethyl-4-{[(3-methyl-2-thienyl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.16
• Polar Surface Area: 52.65 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.88811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7725542
• LogD (pH = 7.4): 2.4396856
• Log P: 2.839378
• Molar Refractivity: 105.9058 cm^3
• Polarizability: 40.65709 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6