2-(pyridin-4-ylmethyl)-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 764315
• Molecular Formular: C19H24F3N3O2
• Molecular Mass: 383.4079696
• Monoisotopic Mass: 383.18206168
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCC(F)(F)F)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CCC(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c20-19(21,22)6-2-16(26)24-11-7-18(8-12-24)5-1-17(27)25(14-18)13-15-3-9-23-10-4-15/h3-4,9-10H,1-2,5-8,11-14H2
• InChIKey: KBHNEDTXAJEFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-ylmethyl)-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-4-ylmethyl)-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-4-ylmethyl)-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0340699
• LogD (pH = 7.4): 1.1420543
• Log P: 1.1436739
• Molar Refractivity: 93.8883 cm^3
• Polarizability: 35.47765 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.26
• LOG S: -1.77
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5