(2S,4R)-4-amino-1-[(5-butylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 496952
• Molecular Formular: C15H25N3OS
• Molecular Mass: 295.4435
• Monoisotopic Mass: 295.17183344
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1sc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(s1)CN1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C15H25N3OS/c1-3-4-5-12-6-7-13(20-12)10-18-9-11(16)8-14(18)15(19)17-2/h6-7,11,14H,3-5,8-10,16H2,1-2H3,(H,17,19)/t11-,14+/m1/s1
• InChIKey: AHEPTHWFGBLJKE-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(5-butylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(5-butylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(5-butyl-2-thienyl)methyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.645425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1767266
• LogD (pH = 7.4): 0.11658246
• Log P: 2.064982
• Molar Refractivity: 83.3381 cm^3
• Polarizability: 32.685932 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.59
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6