[(3R,4R)-4-(azepan-1-ylmethyl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 863164
• Molecular Formular: C20H27F3N2O2
• Molecular Mass: 384.4357896
• Monoisotopic Mass: 384.20246277
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O2/c21-20(22,23)18-8-4-3-7-17(18)19(27)25-12-15(16(13-25)14-26)11-24-9-5-1-2-6-10-24/h3-4,7-8,15-16,26H,1-2,5-6,9-14H2/t15-,16-/m1/s1
• InChIKey: KRTNMFYLADEKPS-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93115807
• LogD (pH = 7.4): 0.18022768
• Log P: 2.4982674
• Molar Refractivity: 99.5173 cm^3
• Polarizability: 36.997234 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.87
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5