2-(3,4-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 471333
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H35N3O2/c1-17-5-6-19(11-18(17)2)12-22(27)25-14-20(21(15-25)16-26)13-24-8-4-7-23(3)9-10-24/h5-6,11,20-21,26H,4,7-10,12-16H2,1-3H3/t20-,21-/m1/s1
• InChIKey: BFTZNLXMYXVFMO-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• Synonyms: {(3R*,4R*)-1-[(3,4-dimethylphenyl)acetyl]-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): -2.399248
• LogD (pH = 7.4): -0.85896075
• Log P: 1.2395716
• Molar Refractivity: 111.8499 cm^3
• Polarizability: 43.064503 Å^3
• Polar Surface Area: 47.02 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: 1.44
• LOG S: -3.15
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5