1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 562685
• Molecular Formular: C11H22N2OS
• Molecular Mass: 230.37018
• Monoisotopic Mass: 230.14528433
• SMILES: N1(C(=O)CCSC)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CSCCC(=O)N1C[C@@H]([C@H](C1)N)CCC
• InChI: InChI=1S/C11H22N2OS/c1-3-4-9-7-13(8-10(9)12)11(14)5-6-15-2/h9-10H,3-8,12H2,1-2H3/t9-,10-/m0/s1
• InChIKey: LIASKMVSXLJHEO-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: (3R*,4S*)-1-[3-(methylthio)propanoyl]-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.985088
• LogD (pH = 7.4): -0.98736143
• Log P: 0.99488604
• Molar Refractivity: 65.4753 cm^3
• Polarizability: 26.055304 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: 1.37
• LOG S: -2.05
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5