(3R,4R)-1-(3-methoxypyrazin-2-yl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 625939
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: N1(c2c(nccn2)OC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: COc1nccnc1N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C11H17N3O2/c1-8-6-14(7-11(8,2)15)9-10(16-3)13-5-4-12-9/h4-5,8,15H,6-7H2,1-3H3/t8-,11+/m1/s1
• InChIKey: ZJHUEMWYGNIWPH-KCJUWKMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(3-methoxypyrazin-2-yl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(3-methoxypyrazin-2-yl)-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(3-methoxy-2-pyrazinyl)-3,4-dimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371626
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69513875
• LogD (pH = 7.4): 0.69518805
• Log P: 0.6951887
• Molar Refractivity: 61.1765 cm^3
• Polarizability: 23.165195 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -1.97
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2