9-[(4-ethoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 539011
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)OCC)CC2)Cc1ccncc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O2/c1-2-29-22-5-3-20(4-6-22)17-26-15-11-24(12-16-26)10-7-23(28)27(19-24)18-21-8-13-25-14-9-21/h3-6,8-9,13-14H,2,7,10-12,15-19H2,1H3
• InChIKey: TYNWPEJMFFKUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-ethoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(4-ethoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(4-ethoxybenzyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.67091286
• LogD (pH = 7.4): 1.1234388
• Log P: 2.5051234
• Molar Refractivity: 115.4303 cm^3
• Polarizability: 44.9168 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -2.95
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6