1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 729437
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCCc1sccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCCc1cccs1
• InChI: InChI=1S/C18H22N2OS/c19-17-13-20(12-16(17)14-6-2-1-3-7-14)18(21)10-4-8-15-9-5-11-22-15/h1-3,5-7,9,11,16-17H,4,8,10,12-13,19H2/t16-,17+/m1/s1
• InChIKey: NHSCMTJFHUWYBM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: (3R*,4S*)-4-phenyl-1-[4-(2-thienyl)butanoyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Log P: 2.8177679
• Molar Refractivity: 90.2549 cm^3
• Polarizability: 35.310036 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08406122
• LogD (pH = 7.4): 1.236982

供应商提供(Chembridge)

• Log P: 3.05
• LOG S: -4.1
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1