3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 844807
• Molecular Formular: C21H32FN3O2
• Molecular Mass: 377.4960832
• Monoisotopic Mass: 377.2478555
• SMILES: N1(C(=O)CCc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C21H32FN3O2/c1-23-8-3-9-24(11-10-23)13-18-14-25(15-19(18)16-26)21(27)7-6-17-4-2-5-20(22)12-17/h2,4-5,12,18-19,26H,3,6-11,13-16H2,1H3/t18-,19-/m1/s1
• InChIKey: BCXKHFLJTBZLPS-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• Synonyms: {(3R*,4R*)-1-[3-(3-fluorophenyl)propanoyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8388202
• LogD (pH = 7.4): -1.298533
• Log P: 0.7999994
• Molar Refractivity: 106.5849 cm^3
• Polarizability: 41.030804 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.88
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6