2-{9-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase ID: 503160
• Molecular Formular: C19H25FN2O4
• Molecular Mass: 364.4112032
• Monoisotopic Mass: 364.17983551
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)OC)F)CC2)CC(=O)O
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C19H25FN2O4/c1-26-15-3-2-14(16(20)10-15)11-21-8-6-19(7-9-21)5-4-17(23)22(13-19)12-18(24)25/h2-3,10H,4-9,11-13H2,1H3,(H,24,25)
• InChIKey: SLKJCVLXNCBUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC Traditional name: {9-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• Synonyms: [9-(2-fluoro-4-methoxybenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7077556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4620835
• LogD (pH = 7.4): -1.5476964
• Log P: -1.4610426
• Molar Refractivity: 94.527 cm^3
• Polarizability: 36.463184 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.23
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5