(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[4-(thiophen-2-yl)butanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 485455
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCCc1sccc1)C1CCOCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)CCCc1cccs1
• InChI: InChI=1S/C19H29N3O3S/c1-20-19(24)17-12-14(13-22(17)15-7-9-25-10-8-15)21-18(23)6-2-4-16-5-3-11-26-16/h3,5,11,14-15,17H,2,4,6-10,12-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+/m1/s1
• InChIKey: YUNKDMPKWKTYBA-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[4-(thiophen-2-yl)butanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[4-(thiophen-2-yl)butanamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-4-{[4-(2-thienyl)butanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.2857097
• LogD (pH = 7.4): 0.41005817
• Log P: 0.86445177
• Molar Refractivity: 101.9404 cm^3
• Polarizability: 39.811863 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.288546
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.91
• LOG S: -3.6
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4