(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 569162
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2sccc2)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cccs1)CC
• InChI: InChI=1S/C19H29N3O3S/c1-3-21(4-2)19(24)16-12-14(20-18(23)17-6-5-11-26-17)13-22(16)15-7-9-25-10-8-15/h5-6,11,14-16H,3-4,7-10,12-13H2,1-2H3,(H,20,23)/t14-,16-/m0/s1
• InChIKey: LSRAWAZQCLKRDU-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N,N-diethyl-1-(tetrahydro-2H-pyran-4-yl)-4-[(2-thienylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94657916
• LogD (pH = 7.4): 0.6396013
• Log P: 0.93244106
• Molar Refractivity: 102.9269 cm^3
• Polarizability: 39.617916 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -4.09
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6