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

• ChemBase ID: 548122
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(nc2c(cc1CNC1CCCCCC1)cc1c(c2)OCO1)N1CCCC1
• Canonical SMILES: C1CCCC(CC1)NCc1cc2cc3OCOc3cc2nc1N1CCCC1
• InChI: InChI=1S/C22H29N3O2/c1-2-4-8-18(7-3-1)23-14-17-11-16-12-20-21(27-15-26-20)13-19(16)24-22(17)25-9-5-6-10-25/h11-13,18,23H,1-10,14-15H2
• InChIKey: UHVIOKDPOAFVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.44534
• LogD (pH = 7.4): 2.4425635
• Log P: 4.664621
• Molar Refractivity: 106.8925 cm^3
• Polarizability: 42.71688 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.87
• LOG S: -4.36
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4