1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(ethylsulfanyl)propan-1-one

• ChemBase ID: 474801
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCSCC
• Canonical SMILES: CCSCCC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C15H22N2OS/c1-2-19-9-8-15(18)17-10-13(14(16)11-17)12-6-4-3-5-7-12/h3-7,13-14H,2,8-11,16H2,1H3/t13-,14+/m1/s1
• InChIKey: ZAOLMKQNYVVIKB-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(ethylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(ethylsulfanyl)propan-1-one
• Synonyms: (3R*,4S*)-1-[3-(ethylthio)propanoyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4092464
• LogD (pH = 7.4): -0.08820309
• Log P: 1.4925827
• Molar Refractivity: 81.1661 cm^3
• Polarizability: 31.97438 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.14
• LOG S: -3.06
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5