1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase ID: 774434
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: C(=O)(C(=O)c1occc1)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C18H17NO6/c20-13-9-19(18(22)17(21)15-2-1-7-23-15)6-5-12(13)11-3-4-14-16(8-11)25-10-24-14/h1-4,7-8,12-13,20H,5-6,9-10H2/t12-,13+/m0/s1
• InChIKey: VLYWBHIGZCEFID-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
• Synonyms: 2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-1-(2-furyl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0886165
• LogD (pH = 7.4): 1.0886164
• Log P: 1.0886165
• Molar Refractivity: 86.0992 cm^3
• Polarizability: 33.394676 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.9
• LOG S: -2.47
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 3