[(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 549948
• Molecular Formular: C19H33N3O2
• Molecular Mass: 335.48422
• Monoisotopic Mass: 335.25727731
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1oc(cc1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(o1)CC
• InChI: InChI=1S/C19H33N3O2/c1-3-18-5-6-19(24-18)14-22-12-16(17(13-22)15-23)11-21-8-4-7-20(2)9-10-21/h5-6,16-17,23H,3-4,7-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: HHAXTBLJVKOIKE-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-[(5-ethyl-2-furyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.585113
• LogD (pH = 7.4): -2.6398244
• Log P: 0.65829813
• Molar Refractivity: 99.4516 cm^3
• Polarizability: 38.47832 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -1.48
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6