1-methyl-9-[8-(trifluoromethyl)quinolin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 688315
• Molecular Formular: C19H21F3N4O
• Molecular Mass: 378.3914496
• Monoisotopic Mass: 378.16674597
• SMILES: C12(C(=O)NCCN1C)CCN(c1c3c(c(C(F)(F)F)ccc3)ncc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O/c1-25-12-9-24-17(27)18(25)6-10-26(11-7-18)15-5-8-23-16-13(15)3-2-4-14(16)19(20,21)22/h2-5,8H,6-7,9-12H2,1H3,(H,24,27)
• InChIKey: XEAMHGYPPGJKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-[8-(trifluoromethyl)quinolin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1-methyl-9-[8-(trifluoromethyl)quinolin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 1-methyl-9-[8-(trifluoromethyl)quinolin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32901
• LogD (pH = 7.4): 1.8697315
• Log P: 2.0949378
• Molar Refractivity: 96.707 cm^3
• Polarizability: 36.912643 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -3.17
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 1