(2S,4R)-4-(2-cyclopropylacetamido)-N,N-diethyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 551764
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC1CC1)Cc1cscc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccsc1)NC(=O)CC1CC1)CC
• InChI: InChI=1S/C19H29N3O2S/c1-3-21(4-2)19(24)17-10-16(20-18(23)9-14-5-6-14)12-22(17)11-15-7-8-25-13-15/h7-8,13-14,16-17H,3-6,9-12H2,1-2H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: SZMZOFOINOVAHO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(2-cyclopropylacetamido)-N,N-diethyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(2-cyclopropylacetamido)-N,N-diethyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(cyclopropylacetyl)amino]-N,N-diethyl-1-(3-thienylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.684046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26963636
• LogD (pH = 7.4): 1.5596403
• Log P: 1.6775119
• Molar Refractivity: 100.5837 cm^3
• Polarizability: 39.095253 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.94
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8