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

• ChemBase ID: 394049
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(=O)Cc2cc(ccc2)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)Cc1cccc(c1)C
• InChI: InChI=1S/C21H33N3O2/c1-17-5-3-6-18(11-17)12-21(26)24-14-19(20(15-24)16-25)13-23-8-4-7-22(2)9-10-23/h3,5-6,11,19-20,25H,4,7-10,12-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: LFYVMSNYXFCTJF-WOJBJXKFSA-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]-2-(3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
• Synonyms: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-methylphenyl)acetyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9126694
• LogD (pH = 7.4): -1.3723822
• Log P: 0.7261502
• Molar Refractivity: 106.8087 cm^3
• Polarizability: 41.29939 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: 0.98
• LOG S: -2.66
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5