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

• ChemBase ID: 709187
• Molecular Formular: C20H29ClN2O3
• Molecular Mass: 380.90886
• Monoisotopic Mass: 380.18667048
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H29ClN2O3/c21-18-9-15(5-6-19(18)25)10-20(26)23-12-16(17(13-23)14-24)11-22-7-3-1-2-4-8-22/h5-6,9,16-17,24-25H,1-4,7-8,10-14H2/t16-,17-/m1/s1
• InChIKey: IOWYOKYJCYCDBB-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.927365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3801187
• LogD (pH = 7.4): 0.018560458
• Log P: 0.5653728
• Molar Refractivity: 104.3807 cm^3
• Polarizability: 40.506435 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.14
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5