(2S,4R)-1-cyclohexyl-N,N-diethyl-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 699825
• 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)c2cscc2)C1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCCC1)NC(=O)c1ccsc1)CC
• InChI: InChI=1S/C20H31N3O2S/c1-3-22(4-2)20(25)18-12-16(21-19(24)15-10-11-26-14-15)13-23(18)17-8-6-5-7-9-17/h10-11,14,16-18H,3-9,12-13H2,1-2H3,(H,21,24)/t16-,18+/m1/s1
• InChIKey: XSOOSFFGFKYQAP-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-cyclohexyl-N,N-diethyl-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-cyclohexyl-N,N-diethyl-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-cyclohexyl-N,N-diethyl-4-[(3-thienylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.6815 cm^3
• Polarizability: 40.73426 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.053066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15758394
• LogD (pH = 7.4): 1.9232128
• Log P: 2.638086

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -4.19