[(2R)-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 519112
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: C(=O)(N1[C@@H](CO)CCC1)c1cc2cc(oc2cc1)C
• Canonical SMILES: OC[C@H]1CCCN1C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C15H17NO3/c1-10-7-12-8-11(4-5-14(12)19-10)15(18)16-6-2-3-13(16)9-17/h4-5,7-8,13,17H,2-3,6,9H2,1H3/t13-/m1/s1
• InChIKey: LYPQEBABLXBMKC-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2R)-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidin-2-yl]methanol
• Synonyms: {(2R)-1-[(2-methyl-1-benzofuran-5-yl)carbonyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4053854
• LogD (pH = 7.4): 1.4053855
• Log P: 1.4053855
• Molar Refractivity: 72.4241 cm^3
• Polarizability: 28.39624 Å^3
• Polar Surface Area: 53.68 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: 0.75
• LOG S: -1.73
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2