8-[(4-methoxy-2-methylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 709363
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)OC)C)CCC2)Cc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O2/c1-19-14-22(29-2)5-4-21(19)16-26-13-3-9-24(17-26)10-6-23(28)27(18-24)15-20-7-11-25-12-8-20/h4-5,7-8,11-12,14H,3,6,9-10,13,15-18H2,1-2H3
• InChIKey: WTSPCUVYJXSJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-methoxy-2-methylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(4-methoxy-2-methylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-methoxy-2-methylbenzyl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42806795
• LogD (pH = 7.4): 1.315731
• Log P: 2.8176441
• Molar Refractivity: 115.5689 cm^3
• Polarizability: 44.839108 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -3.0
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5