[(3R,4R)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 688338
• Molecular Formular: C16H26N4O2S
• Molecular Mass: 338.46824
• Monoisotopic Mass: 338.17764709
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)nc(sc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1csc(n1)C
• InChI: InChI=1S/C16H26N4O2S/c1-12-17-15(11-23-12)16(22)20-8-13(14(9-20)10-21)7-19-5-3-18(2)4-6-19/h11,13-14,21H,3-10H2,1-2H3/t13-,14-/m1/s1
• InChIKey: BOXRLDVPCUFVSZ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5051763
• LogD (pH = 7.4): -1.7468891
• Log P: -0.6596885
• Molar Refractivity: 92.1278 cm^3
• Polarizability: 35.218792 Å^3
• Polar Surface Area: 59.91 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: -2.39
• LOG S: -0.94
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4