(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 500742
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: [C@]1([C@@H](CN(C1)Cc1ncc[nH]1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)Cc1ncc[nH]1)C
• InChI: InChI=1S/C12H21N3O/c1-9(2)12(16)8-15(6-10(12)3)7-11-13-4-5-14-11/h4-5,9-10,16H,6-8H2,1-3H3,(H,13,14)/t10-,12-/m1/s1
• InChIKey: ZJVGGFFCIATZFE-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(1H-imidazol-2-ylmethyl)-3-isopropyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(1H-imidazol-2-ylmethyl)-3-isopropyl-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.599577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.48469
• LogD (pH = 7.4): 0.13500208
• Log P: 0.77483433
• Molar Refractivity: 63.7916 cm^3
• Polarizability: 25.129908 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -0.63
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3