[3-(2-fluoro-4-methoxybenzoyl)-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 672197
• Molecular Formular: C21H31FN2O3
• Molecular Mass: 378.4808432
• Monoisotopic Mass: 378.23187108
• SMILES: C(=O)(c1c(cc(cc1)OC)F)N1CC(C2(CC1)CCN(CC2)CCC)CO
• Canonical SMILES: CCCN1CCC2(CC1)CCN(CC2CO)C(=O)c1ccc(cc1F)OC
• InChI: InChI=1S/C21H31FN2O3/c1-3-9-23-10-6-21(7-11-23)8-12-24(14-16(21)15-25)20(26)18-5-4-17(27-2)13-19(18)22/h4-5,13,16,25H,3,6-12,14-15H2,1-2H3
• InChIKey: CAYVPDLEFMLPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-fluoro-4-methoxybenzoyl)-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [3-(2-fluoro-4-methoxybenzoyl)-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [3-(2-fluoro-4-methoxybenzoyl)-9-propyl-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6094553
• LogD (pH = 7.4): -0.35750794
• Log P: 1.7859863
• Molar Refractivity: 104.8741 cm^3
• Polarizability: 39.98415 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.25
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5