(3R,4R)-3,4-dimethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 650423
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: c1(n(ccn1)C)CN1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)Cc1nccn1C
• InChI: InChI=1S/C11H19N3O/c1-9-6-14(8-11(9,2)15)7-10-12-4-5-13(10)3/h4-5,9,15H,6-8H2,1-3H3/t9-,11+/m1/s1
• InChIKey: HHEIQKJUOCHRFT-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3,4-dimethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3,4-dimethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0190625
• LogD (pH = 7.4): -0.4020055
• Log P: 0.111015156
• Molar Refractivity: 59.6927 cm^3
• Polarizability: 23.208345 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.31
• LOG S: 0.02
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2