8-(8-chloro-2-methylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 450576
• Molecular Formular: C19H20ClN3O3
• Molecular Mass: 373.8334
• Monoisotopic Mass: 373.1193192
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c2c(nc(c1)C)c(Cl)ccc2
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-12-10-14(13-4-2-5-15(20)16(13)22-12)17(24)23-8-3-6-19(7-9-23)11-21-18(25)26-19/h2,4-5,10H,3,6-9,11H2,1H3,(H,21,25)
• InChIKey: KIRADRYVZMVCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(8-chloro-2-methylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(8-chloro-2-methylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(8-chloro-2-methyl-4-quinolinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.719951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0831184
• LogD (pH = 7.4): 2.0832264
• Log P: 2.0832298
• Molar Refractivity: 97.2618 cm^3
• Polarizability: 38.626175 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.33
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 1