7-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 383759
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H24N2O4/c23-19-14(7-13-8-17-18(26-12-25-17)9-16(13)21-19)10-22-6-5-20(24)4-2-1-3-15(20)11-22/h7-9,15,24H,1-6,10-12H2,(H,21,23)/t15-,20-/m0/s1
• InChIKey: JVLJYDREPAVCGX-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 7-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 7-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4327316
• LogD (pH = 7.4): 0.25783247
• Log P: 1.6252266
• Molar Refractivity: 99.0064 cm^3
• Polarizability: 37.731422 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: 2.81
• LOG S: -4.2
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2