1-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 734442
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(=O)n(CC(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)cccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C18H19N3O5/c22-14-9-20(17(23)10-21-6-1-5-19-18(21)24)7-4-13(14)12-2-3-15-16(8-12)26-11-25-15/h1-3,5-6,8,13-14,22H,4,7,9-11H2/t13-,14+/m0/s1
• InChIKey: CZLSHUFMFGJWJG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• Synonyms: 1-{2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46051
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.40686485
• LogD (pH = 7.4): -0.4068648
• Log P: -0.40686476
• Molar Refractivity: 91.5127 cm^3
• Polarizability: 35.200504 Å^3
• Polar Surface Area: 91.67 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: -0.05
• LOG S: -3.07
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3