8-(3-fluoropyridin-2-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 696447
• Molecular Formular: C16H22FN3O2
• Molecular Mass: 307.3631832
• Monoisotopic Mass: 307.16960518
• SMILES: N1(c2ncccc2F)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2ncccc2F)CCC1=O
• InChI: InChI=1S/C16H22FN3O2/c17-13-3-1-7-18-15(13)20-8-2-5-16(12-20)6-4-14(22)19(11-16)9-10-21/h1,3,7,21H,2,4-6,8-12H2
• InChIKey: AXYRDIIJJVSRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-fluoropyridin-2-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(3-fluoropyridin-2-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(3-fluoro-2-pyridinyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9342138
• LogD (pH = 7.4): 0.9509082
• Log P: 0.9511255
• Molar Refractivity: 82.16 cm^3
• Polarizability: 30.915495 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.94
• LOG S: -2.24
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3