9-[(2-methoxyphenyl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 516408
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(OC)cccc1)CC2)CCc1ccncc1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C24H31N3O2/c1-29-22-5-3-2-4-21(22)18-26-16-11-24(12-17-26)10-6-23(28)27(19-24)15-9-20-7-13-25-14-8-20/h2-5,7-8,13-14H,6,9-12,15-19H2,1H3
• InChIKey: JEEQEAYZOOWHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-methoxyphenyl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2-methoxyphenyl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-methoxybenzyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.64186245
• LogD (pH = 7.4): 1.2011822
• Log P: 2.4369767
• Molar Refractivity: 115.4367 cm^3
• Polarizability: 44.919266 Å^3
• Polar Surface Area: 45.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -2.96
• Polar Surface Area: 45.67 Å^2