(2S,4R)-1-(cyclohexylmethyl)-N-ethyl-4-(5-methylthiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 787242
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(sc2)C)C1)CC1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC1CCCCC1)NC(=O)c1csc(c1)C
• InChI: InChI=1S/C20H31N3O2S/c1-3-21-20(25)18-10-17(22-19(24)16-9-14(2)26-13-16)12-23(18)11-15-7-5-4-6-8-15/h9,13,15,17-18H,3-8,10-12H2,1-2H3,(H,21,25)(H,22,24)/t17-,18+/m1/s1
• InChIKey: CXXWAPMBIWGFLH-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(cyclohexylmethyl)-N-ethyl-4-(5-methylthiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(cyclohexylmethyl)-N-ethyl-4-(5-methylthiophene-3-amido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(cyclohexylmethyl)-N-ethyl-4-{[(5-methyl-3-thienyl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9810705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6805395
• LogD (pH = 7.4): 2.4245217
• Log P: 3.0184755
• Molar Refractivity: 105.8233 cm^3
• Polarizability: 40.655266 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -4.33
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6