(3R)-1-[3-(1H-imidazol-1-yl)propyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 501875
• Molecular Formular: C13H23N3O
• Molecular Mass: 237.34122
• Monoisotopic Mass: 237.18411237
• SMILES: C1([C@](CN(C1)CCCn1cncc1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CN(CC1(C)C)CCCn1ccnc1
• InChI: InChI=1S/C13H23N3O/c1-12(2)9-16(10-13(12,3)17)7-4-6-15-8-5-14-11-15/h5,8,11,17H,4,6-7,9-10H2,1-3H3/t13-/m0/s1
• InChIKey: LEAMEHMSULCRAX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[3-(1H-imidazol-1-yl)propyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[3-(imidazol-1-yl)propyl]-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-[3-(1H-imidazol-1-yl)propyl]-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1351342
• LogD (pH = 7.4): -1.614673
• Log P: 0.6674078
• Molar Refractivity: 69.0504 cm^3
• Polarizability: 26.892729 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.64
• LOG S: -0.47
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4