3-(8-chloroquinoline-2-carbonyl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 373289
• Molecular Formular: C19H22ClN3O
• Molecular Mass: 343.85048
• Monoisotopic Mass: 343.14514002
• SMILES: n1c(C(=O)N2CCC3(CC2)CCNCC3)ccc2c1c(Cl)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H22ClN3O/c20-15-3-1-2-14-4-5-16(22-17(14)15)18(24)23-12-8-19(9-13-23)6-10-21-11-7-19/h1-5,21H,6-13H2
• InChIKey: MHZBBPOSEKULCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(8-chloroquinoline-2-carbonyl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(8-chloroquinoline-2-carbonyl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[(8-chloroquinolin-2-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51466775
• LogD (pH = 7.4): -0.041469578
• Log P: 2.716276
• Molar Refractivity: 95.6798 cm^3
• Polarizability: 38.31361 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -3.06
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1