1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

• ChemBase ID: 538482
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H32N2O3/c25-17-20-16-24(15-19(20)14-23-12-6-1-2-7-13-23)22(27)11-10-21(26)18-8-4-3-5-9-18/h3-5,8-9,19-20,25H,1-2,6-7,10-17H2/t19-,20-/m1/s1
• InChIKey: NPZBCYMGDVESTH-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC Traditional name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• Synonyms: 4-[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9007505
• LogD (pH = 7.4): -0.3544988
• Log P: 1.3453462
• Molar Refractivity: 107.5835 cm^3
• Polarizability: 41.74166 Å^3
• Polar Surface Area: 60.85 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: 2.19
• LOG S: -3.79
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7