1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(benzylsulfanyl)propan-1-one

• ChemBase ID: 557610
• Molecular Formular: C17H24N2OS
• Molecular Mass: 304.45026
• Monoisotopic Mass: 304.1609344
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCSCc1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCSCc1ccccc1
• InChI: InChI=1S/C17H24N2OS/c18-16-11-19(10-15(16)14-6-7-14)17(20)8-9-21-12-13-4-2-1-3-5-13/h1-5,14-16H,6-12,18H2/t15-,16+/m1/s1
• InChIKey: VSIFMKUTXCWUPA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.98471177
• LogD (pH = 7.4): 0.019496083
• Log P: 1.9943057
• Molar Refractivity: 88.2825 cm^3
• Polarizability: 34.930355 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.44
• LOG S: -3.5
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 6