(3R)-3,4,4-trimethyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-ol

• ChemBase ID: 439799
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: N1(c2nccnc2C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Cc1nccnc1N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H19N3O/c1-9-10(14-6-5-13-9)15-7-11(2,3)12(4,16)8-15/h5-6,16H,7-8H2,1-4H3/t12-/m0/s1
• InChIKey: LMFKVMFUMJQSEE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,4,4-trimethyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-3,4,4-trimethyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-ol
• Synonyms: (3R)-3,4,4-trimethyl-1-(3-methyl-2-pyrazinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8819474
• LogD (pH = 7.4): 0.88212186
• Log P: 0.8821242
• Molar Refractivity: 63.3342 cm^3
• Polarizability: 24.222897 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -1.85
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1