8-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 494760
• Molecular Formular: C20H29FN2O3
• Molecular Mass: 364.4542632
• Monoisotopic Mass: 364.21622102
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(ccc(c1)OC)F)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2cc(OC)ccc2F)CCC1=O
• InChI: InChI=1S/C20H29FN2O3/c1-26-17-4-5-18(21)16(12-17)13-22-9-2-7-20(14-22)8-6-19(25)23(15-20)10-3-11-24/h4-5,12,24H,2-3,6-11,13-15H2,1H3
• InChIKey: BAMXWDLGEBHQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2-fluoro-5-methoxybenzyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9790332
• LogD (pH = 7.4): 0.7545494
• Log P: 1.3099818
• Molar Refractivity: 99.4461 cm^3
• Polarizability: 38.356853 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.32
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6