1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase ID: 495957
• Molecular Formular: C22H32FN3O2
• Molecular Mass: 389.5067832
• Monoisotopic Mass: 389.2478555
• SMILES: N1(C(=O)CCN2OCCCC2)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C22H32FN3O2/c23-20-6-4-19(5-7-20)16-24-11-3-9-22(17-24)10-14-25(18-22)21(27)8-13-26-12-1-2-15-28-26/h4-7H,1-3,8-18H2
• InChIKey: NGMFTUSCZYHMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC Traditional name: 1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: 7-(4-fluorobenzyl)-2-[3-(1,2-oxazinan-2-yl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6931886
• LogD (pH = 7.4): 1.0811353
• Log P: 1.9793949
• Molar Refractivity: 108.4915 cm^3
• Polarizability: 42.21502 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -1.63
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5