(2S,4R)-4-amino-1-[5-(methoxymethyl)thiophene-2-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 854925
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: N1(C(=O)c2sc(cc2)COC)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C15H23N3O3S/c1-9(2)17-14(19)12-6-10(16)7-18(12)15(20)13-5-4-11(22-13)8-21-3/h4-5,9-10,12H,6-8,16H2,1-3H3,(H,17,19)/t10-,12+/m1/s1
• InChIKey: RZGGREVBSMDWLW-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[5-(methoxymethyl)thiophene-2-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.775353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7160282
• LogD (pH = 7.4): -1.5139545
• Log P: 0.22360985
• Molar Refractivity: 85.4035 cm^3
• Polarizability: 33.002506 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.81
• LOG S: -2.19
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5