7-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 838776
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C15H16N2O4/c18-11-1-2-17(7-11)6-10-3-9-4-13-14(21-8-20-13)5-12(9)16-15(10)19/h3-5,11,18H,1-2,6-8H2,(H,16,19)/t11-/m0/s1
• InChIKey: ZKNWBSNRAKJROY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 7-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 7-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.547711
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.314683
• LogD (pH = 7.4): -0.5407079
• Log P: 0.30200154
• Molar Refractivity: 77.7636 cm^3
• Polarizability: 29.274078 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -2.28
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2