(2S,4R)-N,N-diethyl-4-(1-methylcyclopropaneamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 535879
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2(CC2)C)C1)Cc1sccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)C1(C)CC1)CC
• InChI: InChI=1S/C19H29N3O2S/c1-4-21(5-2)17(23)16-11-14(20-18(24)19(3)8-9-19)12-22(16)13-15-7-6-10-25-15/h6-7,10,14,16H,4-5,8-9,11-13H2,1-3H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: GHLHXARGYHTLEF-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-(1-methylcyclopropaneamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-(1-methylcyclopropaneamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-{[(1-methylcyclopropyl)carbonyl]amino}-1-(2-thienylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.566384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6386291
• LogD (pH = 7.4): 2.022903
• Log P: 2.177364
• Molar Refractivity: 100.2937 cm^3
• Polarizability: 39.09786 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.95
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7