[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 461939
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)c1nccnc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1nccnc1
• InChI: InChI=1S/C15H27N5O/c1-18(2)6-7-19(3)9-13-10-20(11-14(13)12-21)15-8-16-4-5-17-15/h4-5,8,13-14,21H,6-7,9-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: PWJRGVWTAXGCHL-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2-pyrazinyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.3996096
• LogD (pH = 7.4): -2.804855
• Log P: -0.68670726
• Molar Refractivity: 86.3762 cm^3
• Polarizability: 32.87527 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: 0.13
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7