(3R)-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 476257
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: N1(c2ncc(CS(=O)(=O)C)cc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CS(=O)(=O)Cc1ccc(nc1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H22N2O3S/c1-13(2)9-16(10-14(13,3)17)12-6-5-11(7-15-12)8-20(4,18)19/h5-7,17H,8-10H2,1-4H3/t14-/m0/s1
• InChIKey: JLBNHRLZDMAMEE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[5-(methanesulfonylmethyl)pyridin-2-yl]-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-3,4,4-trimethyl-1-{5-[(methylsulfonyl)methyl]-2-pyridinyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.044383947
• LogD (pH = 7.4): 0.5522383
• Log P: 0.57087123
• Molar Refractivity: 79.9042 cm^3
• Polarizability: 31.226526 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.2
• LOG S: -1.21
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3