4-[(5-fluoro-2-methoxyphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 644229
• Molecular Formular: C19H28FN3O2
• Molecular Mass: 349.4429232
• Monoisotopic Mass: 349.21655537
• SMILES: C12(N(CCN(Cc3c(ccc(c3)F)OC)C1)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1ccc(cc1CN1CCN(C2(C1)CCC(=O)N(CC2)C)C)F
• InChI: InChI=1S/C19H28FN3O2/c1-21-9-8-19(7-6-18(21)24)14-23(11-10-22(19)2)13-15-12-16(20)4-5-17(15)25-3/h4-5,12H,6-11,13-14H2,1-3H3
• InChIKey: NBFYVIIQBIZNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-fluoro-2-methoxyphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(5-fluoro-2-methoxyphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(5-fluoro-2-methoxybenzyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7765096
• LogD (pH = 7.4): -0.076614
• Log P: 1.2628301
• Molar Refractivity: 96.9412 cm^3
• Polarizability: 37.40732 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.32
• LOG S: -2.88
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3