(3S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-cyclopentylpyrrolidin-3-ol

• ChemBase ID: 650085
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(nsc2c1cccc2)N1CCN([C@H]2CN(C[C@@H]2O)C2CCCC2)CC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1nsc2c1cccc2)C1CCCC1
• InChI: InChI=1S/C20H28N4OS/c25-18-14-24(15-5-1-2-6-15)13-17(18)22-9-11-23(12-10-22)20-16-7-3-4-8-19(16)26-21-20/h3-4,7-8,15,17-18,25H,1-2,5-6,9-14H2/t17-,18-/m0/s1
• InChIKey: KXGWDSPMVQZVDV-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-cyclopentylpyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-cyclopentylpyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]-1-cyclopentyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20949513
• LogD (pH = 7.4): 0.96973336
• Log P: 3.2193167
• Molar Refractivity: 107.1215 cm^3
• Polarizability: 42.18032 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -2.83
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 3