7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(2E)-2-methylbut-2-en-1-yl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 719307
• Molecular Formular: C21H31FN2O
• Molecular Mass: 346.4820432
• Monoisotopic Mass: 346.24204184
• SMILES: c1(CN2CC3(CN(C/C(=C/C)/C)CC3)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: C/C=C(/CN1CCC2(C1)CCCN(C2)Cc1cc(OC)ccc1F)\C
• InChI: InChI=1S/C21H31FN2O/c1-4-17(2)13-24-11-9-21(16-24)8-5-10-23(15-21)14-18-12-19(25-3)6-7-20(18)22/h4,6-7,12H,5,8-11,13-16H2,1-3H3/b17-4+
• InChIKey: RFGLZYYOHOCSKX-HAVNEIBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(2E)-2-methylbut-2-en-1-yl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(2E)-2-methylbut-2-en-1-yl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-[(2E)-2-methyl-2-buten-1-yl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Log P: 3.8087018
• Molar Refractivity: 103.1801 cm^3
• Polarizability: 39.63013 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.69689614
• LogD (pH = 7.4): 1.4401268

供应商提供(Chembridge)

• Log P: 4.8
• LOG S: -2.39
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0