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

• ChemBase ID: 560302
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1cc2cc3OCOc3cc2[nH]c1=O)C
• InChI: InChI=1S/C18H22N2O5/c1-10(2)25-17-8-20(7-14(17)21)6-12-3-11-4-15-16(24-9-23-15)5-13(11)19-18(12)22/h3-5,10,14,17,21H,6-9H2,1-2H3,(H,19,22)/t14-,17-/m0/s1
• InChIKey: PQANINBNTUDMLG-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365275
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3023902
• LogD (pH = 7.4): 0.4401258
• Log P: 1.0282164
• Molar Refractivity: 92.7793 cm^3
• Polarizability: 35.49735 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.72
• LOG S: -3.19
• Polar Surface Area: 84.02 Å^2
• Rotatable Bonds: 4