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

• ChemBase ID: 612647
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN([C@H](C(=O)OC)C)C
• Canonical SMILES: CN([C@H](C(=O)OC)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C16H18N2O5/c1-9(16(20)21-3)18(2)7-11-4-10-5-13-14(23-8-22-13)6-12(10)17-15(11)19/h4-6,9H,7-8H2,1-3H3,(H,17,19)/t9-/m0/s1
• InChIKey: WOOLEIXOZTYPSJ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[methyl({6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]propanoate
• IUPAC Traditional name: methyl (2S)-2-[methyl({6-oxo-2H,5H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]propanoate
• Synonyms: methyl N-methyl-N-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-L-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3585601
• LogD (pH = 7.4): 1.2020605
• Log P: 1.2365433
• Molar Refractivity: 84.2523 cm^3
• Polarizability: 32.007473 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.59
• LOG S: -3.73
• Polar Surface Area: 80.86 Å^2
• Rotatable Bonds: 5