3-(7-chloro-4-hydroxyquinoline-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 483902
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: c1(C(=O)N2CCC3(CC2)CCC(=O)NCC3)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C20H22ClN3O3/c21-13-1-2-14-16(11-13)23-12-15(18(14)26)19(27)24-9-6-20(7-10-24)4-3-17(25)22-8-5-20/h1-2,11-12H,3-10H2,(H,22,25)(H,23,26)
• InChIKey: AJLNRAOZOZPHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-4-hydroxyquinoline-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-(7-chloro-4-hydroxyquinoline-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[(7-chloro-4-hydroxyquinolin-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.884639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3287065
• LogD (pH = 7.4): 2.3151984
• Log P: 2.3289008
• Molar Refractivity: 102.6572 cm^3
• Polarizability: 40.433167 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.92
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 1