2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4S)-3-hydroxy-4-(1,4-oxazepan-4-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 564758
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCOCC1)C(=O)COc1cc2c(OCO2)cc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCCC1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O6/c21-15-10-20(9-14(15)19-4-1-6-23-7-5-19)18(22)11-24-13-2-3-16-17(8-13)26-12-25-16/h2-3,8,14-15,21H,1,4-7,9-12H2/t14-,15-/m0/s1
• InChIKey: KQYZYHIVSDXJDT-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4S)-3-hydroxy-4-(1,4-oxazepan-4-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4S)-3-hydroxy-4-(1,4-oxazepan-4-yl)pyrrolidin-1-yl]ethanone
• Synonyms: (3S*,4S*)-1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-(1,4-oxazepan-4-yl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163727
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.277456
• LogD (pH = 7.4): -0.65683097
• Log P: -0.32478815
• Molar Refractivity: 91.611 cm^3
• Polarizability: 36.402035 Å^3
• Polar Surface Area: 80.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.5
• LOG S: -2.28
• Polar Surface Area: 80.7 Å^2
• Rotatable Bonds: 4