(3S,4S)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 580187
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1ccc(SC)cc1)O
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C21H28N4OS/c1-27-18-7-5-17(6-8-18)14-23-15-19(20(26)16-23)24-10-12-25(13-11-24)21-4-2-3-9-22-21/h2-9,19-20,26H,10-16H2,1H3/t19-,20-/m0/s1
• InChIKey: CXGSZGKLWVDIQX-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[4-(methylthio)benzyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14600188
• LogD (pH = 7.4): 1.9717847
• Log P: 2.9344363
• Molar Refractivity: 113.7476 cm^3
• Polarizability: 43.84243 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -3.14
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4