[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 447949
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)[nH]c2c(c1)scc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H26N4O2S/c1-20-3-5-21(6-4-20)9-13-10-22(11-14(13)12-23)18(24)16-8-17-15(19-16)2-7-25-17/h2,7-8,13-14,19,23H,3-6,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: LVYYPMDNIFMXSG-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.834463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8232555
• LogD (pH = 7.4): -1.0776939
• Log P: -0.10145242
• Molar Refractivity: 100.7046 cm^3
• Polarizability: 39.48874 Å^3
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.79
• LOG S: -2.48
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 4