(3R,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase ID: 719616
• Molecular Formular: C17H29N3O
• Molecular Mass: 291.43166
• Monoisotopic Mass: 291.23106256
• SMILES: [C@]1([C@@H](CN(C1)Cc1nc([nH]c1)CCCC)C)(C1CCC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H29N3O/c1-3-4-8-16-18-9-15(19-16)11-20-10-13(2)17(21,12-20)14-6-5-7-14/h9,13-14,21H,3-8,10-12H2,1-2H3,(H,18,19)/t13-,17+/m1/s1
• InChIKey: SPZGHOGMUCCGOB-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.201937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19383086
• LogD (pH = 7.4): 1.4875836
• Log P: 2.4767203
• Molar Refractivity: 85.0108 cm^3
• Polarizability: 33.532257 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -1.83
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6