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

• ChemBase ID: 551965
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(C(=O)CCCc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-23-11-6-12-24(14-13-23)15-20-16-25(17-21(20)18-26)22(27)10-5-9-19-7-3-2-4-8-19/h2-4,7-8,20-21,26H,5-6,9-18H2,1H3/t20-,21-/m1/s1
• InChIKey: LKVSFUPOFQEPTH-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
• Synonyms: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5369537
• LogD (pH = 7.4): -0.99666625
• Log P: 1.1018661
• Molar Refractivity: 110.9695 cm^3
• Polarizability: 43.22251 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -3.15
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7