1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 614125
• Molecular Formular: C14H27N3O2S
• Molecular Mass: 301.44808
• Monoisotopic Mass: 301.18239812
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)C(=O)CSC(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CSC(C)C
• InChI: InChI=1S/C14H27N3O2S/c1-11(2)20-10-14(19)17-8-12(13(18)9-17)16-6-4-15(3)5-7-16/h11-13,18H,4-10H2,1-3H3/t12-,13-/m0/s1
• InChIKey: XDHNNXHKPGRVNK-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(isopropylsulfanyl)ethanone
• Synonyms: (3S*,4S*)-1-[(isopropylthio)acetyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5809093
• LogD (pH = 7.4): -0.8445366
• Log P: -0.27986324
• Molar Refractivity: 83.7382 cm^3
• Polarizability: 33.009144 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.74
• LOG S: -2.08
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4