1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

• ChemBase ID: 692050
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-27-21-8-6-7-18(13-21)9-10-22(26)24-15-19(20(16-24)17-25)14-23-11-4-2-3-5-12-23/h6-8,13,19-20,25H,2-5,9-12,14-17H2,1H3/t19-,20-/m1/s1
• InChIKey: HVVLBUHHQQIYPT-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• Synonyms: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[3-(3-methoxyphenyl)propanoyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5495763
• LogD (pH = 7.4): -0.4793071
• Log P: 1.8874817
• Molar Refractivity: 108.6592 cm^3
• Polarizability: 42.364407 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: 2.65
• LOG S: -4.19
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7