[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-phenylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 428090
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cnc(nc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C23H33N5O/c1-26-8-5-9-27(11-10-26)15-21-16-28(17-22(21)18-29)14-19-12-24-23(25-13-19)20-6-3-2-4-7-20/h2-4,6-7,12-13,21-22,29H,5,8-11,14-18H2,1H3/t21-,22-/m1/s1
• InChIKey: XDJPQDQRIXQQPX-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-phenylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-phenylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-phenylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.830237
• LogD (pH = 7.4): -1.7404445
• Log P: 1.3376064
• Molar Refractivity: 129.4624 cm^3
• Polarizability: 46.52103 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.93
• LOG S: -1.87
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6