1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 420243
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-15(23)17-4-2-16(3-5-17)10-21-12-18(19(13-21)14-22)11-20-6-8-24-9-7-20/h2-5,18-19,22H,6-14H2,1H3/t18-,19-/m1/s1
• InChIKey: UMUCLBLFAUUMMV-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)ethanone
• Synonyms: 1-(4-{[(3R*,4S*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.333811
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2500958
• LogD (pH = 7.4): -0.89228153
• Log P: 0.30803552
• Molar Refractivity: 95.9488 cm^3
• Polarizability: 37.22242 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -0.41
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6