(3S,4S)-4-[4-(pyrazin-2-yl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 826781
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: [C@@H]1(N2CCN(c3nccnc3)CC2)[C@H](CN(C1)Cc1cscc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1cnccn1)Cc1cscc1
• InChI: InChI=1S/C17H23N5OS/c23-16-12-20(10-14-1-8-24-13-14)11-15(16)21-4-6-22(7-5-21)17-9-18-2-3-19-17/h1-3,8-9,13,15-16,23H,4-7,10-12H2/t15-,16-/m0/s1
• InChIKey: BVBXIPGNKBUVQO-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[4-(pyrazin-2-yl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[4-(pyrazin-2-yl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[4-(2-pyrazinyl)-1-piperazinyl]-1-(3-thienylmethyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9840964
• LogD (pH = 7.4): -0.22047399
• Log P: 0.8689887
• Molar Refractivity: 95.9376 cm^3
• Polarizability: 36.715496 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -0.86
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4