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

• ChemBase ID: 655410
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(OCC)ccc1)CC2)Cc1ccncc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O2/c1-2-29-22-5-3-4-21(16-22)17-26-14-10-24(11-15-26)9-6-23(28)27(19-24)18-20-7-12-25-13-8-20/h3-5,7-8,12-13,16H,2,6,9-11,14-15,17-19H2,1H3
• InChIKey: ZNMQAYZYLZVCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3-ethoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(3-ethoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3-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): -0.6576889
• LogD (pH = 7.4): 1.1431463
• Log P: 2.5051234
• Molar Refractivity: 115.4303 cm^3
• Polarizability: 44.916836 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