[(3aS,6aS)-2-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 579189
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(c(n2c(n1)scc2)CN1C[C@]2([C@@H](C1)CCC2)CO)C(=O)N1CCCC1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O2S/c24-13-19-5-3-4-14(19)10-21(12-19)11-15-16(17(25)22-6-1-2-7-22)20-18-23(15)8-9-26-18/h8-9,14,24H,1-7,10-13H2/t14-,19+/m1/s1
• InChIKey: GMWCYUQKIPNVOQ-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1616455
• LogD (pH = 7.4): 0.52419317
• Log P: 0.95810443
• Molar Refractivity: 113.4292 cm^3
• Polarizability: 38.74908 Å^3
• Polar Surface Area: 61.08 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: 1.08
• LOG S: -2.85
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4