[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 440503
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)cc(oc1C)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C17H28N2O3/c1-11(2)16-6-15(12(3)22-16)17(21)19-8-13(7-18(4)5)14(9-19)10-20/h6,11,13-14,20H,7-10H2,1-5H3/t13-,14-/m1/s1
• InChIKey: LMNCVEZJTOFVPV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-isopropyl-2-methylfuran-3-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(5-isopropyl-2-methyl-3-furoyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5410955
• LogD (pH = 7.4): -1.0583565
• Log P: 0.7523475
• Molar Refractivity: 88.609 cm^3
• Polarizability: 33.40244 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.29
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5