N-[(4-fluorophenyl)methyl]-3-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propanamide

• ChemBase ID: 582935
• Molecular Formular: C22H30FN3O2
• Molecular Mass: 387.4909032
• Monoisotopic Mass: 387.23220544
• SMILES: N1(C(=O)CCC2(C1)CCN(CCC(=O)NCc1ccc(F)cc1)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)CCC(=O)NCc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C22H30FN3O2/c1-2-12-26-17-22(9-7-21(26)28)10-14-25(15-11-22)13-8-20(27)24-16-18-3-5-19(23)6-4-18/h2-6H,1,7-17H2,(H,24,27)
• InChIKey: OTGNDFPFGBIESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propanamide
• Synonyms: 3-(2-allyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.031845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.529976
• LogD (pH = 7.4): -0.12014856
• Log P: 1.8048671
• Molar Refractivity: 108.6448 cm^3
• Polarizability: 41.69351 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.93
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7