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

• ChemBase ID: 559294
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: n1c(c(CN2[C@H](CO)CCC2)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C23H24N2O3/c1-15-5-2-3-7-19(15)23-17(12-25-8-4-6-18(25)13-26)9-16-10-21-22(28-14-27-21)11-20(16)24-23/h2-3,5,7,9-11,18,26H,4,6,8,12-14H2,1H3/t18-/m0/s1
• InChIKey: NZRQZQXWFPBDQT-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7243643
• LogD (pH = 7.4): 2.2080626
• Log P: 4.0174904
• Molar Refractivity: 107.5978 cm^3
• Polarizability: 44.634914 Å^3
• Polar Surface Area: 54.82 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: 4.34
• LOG S: -4.64
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4