(3R,4R)-3,4-dimethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 657592
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: c1(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H24N2O4/c1-12-8-18(11-16(12,2)20)15(19)13-7-14(22-10-13)9-17-3-5-21-6-4-17/h7,10,12,20H,3-6,8-9,11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: FRYWGGSZGXEIPU-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3,4-dimethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3,4-dimethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3,4-dimethyl-1-[5-(4-morpholinylmethyl)-3-furoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25752795
• LogD (pH = 7.4): 0.06620388
• Log P: 0.07238128
• Molar Refractivity: 82.8514 cm^3
• Polarizability: 31.712044 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.9
• LOG S: -1.99
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 3