(2S,4R)-4-amino-N-(propan-2-yl)-1-(5-propylthiophene-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 571015
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: N1(C(=O)c2cc(sc2)CCC)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C16H25N3O2S/c1-4-5-13-6-11(9-22-13)16(21)19-8-12(17)7-14(19)15(20)18-10(2)3/h6,9-10,12,14H,4-5,7-8,17H2,1-3H3,(H,18,20)/t12-,14+/m1/s1
• InChIKey: BVWJVVIUBUAXFG-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-(propan-2-yl)-1-(5-propylthiophene-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-(5-propylthiophene-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-isopropyl-1-[(5-propyl-3-thienyl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.082697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3216884
• LogD (pH = 7.4): -0.11962544
• Log P: 1.6179525
• Molar Refractivity: 88.4495 cm^3
• Polarizability: 34.030117 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.78
• LOG S: -2.23
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5