[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 699739
• Molecular Formular: C21H33N5O
• Molecular Mass: 371.51962
• Monoisotopic Mass: 371.2685107
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H33N5O/c1-3-24-8-10-25(11-9-24)12-17-13-26(14-18(17)16-27)15-21-22-19-6-4-5-7-20(19)23(21)2/h4-7,17-18,27H,3,8-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: HYCCBCPBLCQPES-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.486743
• LogD (pH = 7.4): -1.1231283
• Log P: 0.7559167
• Molar Refractivity: 110.4044 cm^3
• Polarizability: 44.116367 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -1.8
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 6