(3R)-1-(6-cyclopropylpyrimidin-4-yl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 686940
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(c2cc(C3CC3)ncn2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CN(CC1(C)C)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C14H21N3O/c1-13(2)7-17(8-14(13,3)18)12-6-11(10-4-5-10)15-9-16-12/h6,9-10,18H,4-5,7-8H2,1-3H3/t14-/m0/s1
• InChIKey: RLZKHPNIECDGTR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-(6-cyclopropylpyrimidin-4-yl)-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-(6-cyclopropyl-4-pyrimidinyl)-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8685527
• LogD (pH = 7.4): 2.1681528
• Log P: 2.173755
• Molar Refractivity: 71.7115 cm^3
• Polarizability: 27.172565 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -2.33
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2