1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(benzyloxy)ethan-1-one

• ChemBase ID: 733682
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)COCc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c24-15-20-14-23(13-19(20)12-22-10-6-1-2-7-11-22)21(25)17-26-16-18-8-4-3-5-9-18/h3-5,8-9,19-20,24H,1-2,6-7,10-17H2/t19-,20-/m1/s1
• InChIKey: DPEDMCYXJIKARH-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(benzyloxy)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(benzyloxy)ethanone
• Synonyms: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(benzyloxy)acetyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1204617
• LogD (pH = 7.4): -1.0501924
• Log P: 1.316596
• Molar Refractivity: 103.9391 cm^3
• Polarizability: 40.53562 Å^3
• Polar Surface Area: 53.01 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: 2.56
• LOG S: -4.01
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7