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

• ChemBase ID: 637647
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H20N2O4/c1-21-9-13-3-2-4-19(13)8-12-5-11-6-15-16(23-10-22-15)7-14(11)18-17(12)20/h5-7,13H,2-4,8-10H2,1H3,(H,18,20)/t13-/m0/s1
• InChIKey: YBLRIKZFFLBJDM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5144025
• LogD (pH = 7.4): 0.20935535
• Log P: 1.4624907
• Molar Refractivity: 87.1594 cm^3
• Polarizability: 33.013943 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.38
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 4