(3R)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 642357
• Molecular Formular: C15H27N3O
• Molecular Mass: 265.39438
• Monoisotopic Mass: 265.2154125
• SMILES: n1n(c(cc1C)C)CCCN1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Cc1cc(n(n1)CCCN1C[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C15H27N3O/c1-12-9-13(2)18(16-12)8-6-7-17-10-14(3,4)15(5,19)11-17/h9,19H,6-8,10-11H2,1-5H3/t15-/m0/s1
• InChIKey: UPZMYGLNXFHJKF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0726495
• LogD (pH = 7.4): -0.80771345
• Log P: 1.3209933
• Molar Refractivity: 89.8435 cm^3
• Polarizability: 30.411257 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: 2.28
• LOG S: -2.08
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4