4-(8-fluoroquinoline-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 327800
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H25FN4O/c1-23-10-8-20(9-11-23)14-25(13-12-24(20)2)19(26)17-7-6-15-4-3-5-16(21)18(15)22-17/h3-7H,8-14H2,1-2H3
• InChIKey: NXBLUQONEBNTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-fluoroquinoline-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-(8-fluoroquinoline-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-[(8-fluoroquinolin-2-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9625561
• LogD (pH = 7.4): 0.17109686
• Log P: 1.7551396
• Molar Refractivity: 100.0863 cm^3
• Polarizability: 39.44661 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -3.23
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 1