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

• ChemBase ID: 547052
• Molecular Formular: C20H29ClN2O2
• Molecular Mass: 364.90946
• Monoisotopic Mass: 364.19175586
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C20H29ClN2O2/c21-19-8-4-3-7-16(19)11-20(25)23-13-17(18(14-23)15-24)12-22-9-5-1-2-6-10-22/h3-4,7-8,17-18,24H,1-2,5-6,9-15H2/t17-,18-/m1/s1
• InChIKey: PLMXNEHPVAPVSI-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.16215977
• Log P: 2.204629
• Molar Refractivity: 102.3998 cm^3
• Polarizability: 39.87092 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.417341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2324288

供应商提供(Chembridge)

• Log P: 2.82
• LOG S: -4.27
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1