(3R,4R)-3-cyclobutyl-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-ol

• ChemBase ID: 600847
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: [C@]1([C@@H](CN(C1)Cc1ncc[nH]1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H21N3O/c1-10-7-16(8-12-14-5-6-15-12)9-13(10,17)11-3-2-4-11/h5-6,10-11,17H,2-4,7-9H2,1H3,(H,14,15)/t10-,13+/m1/s1
• InChIKey: WJOBAIXLJASPDK-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.598819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4598143
• LogD (pH = 7.4): 0.15186538
• Log P: 0.7556771
• Molar Refractivity: 66.5904 cm^3
• Polarizability: 26.243298 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: 1.0
• LOG S: -0.76
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3