1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 486962
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H33N3O2/c1-17(26)19-6-4-18(5-7-19)12-24-14-20(21(15-24)16-25)13-23-9-3-8-22(2)10-11-23/h4-7,20-21,25H,3,8-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: CTXIMIVKKFQZIY-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}phenyl)ethanone
• Synonyms: 1-[4-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}methyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.333812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.367152
• LogD (pH = 7.4): -2.4258735
• Log P: 0.4336153
• Molar Refractivity: 107.7898 cm^3
• Polarizability: 41.749825 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: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -1.05
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6