1-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-phenylpentan-1-one

• ChemBase ID: 430625
• Molecular Formular: C27H36N2O2
• Molecular Mass: 420.58694
• Monoisotopic Mass: 420.2776784
• SMILES: N1(C(=O)CCCCc2ccccc2)CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C27H36N2O2/c1-31-25-13-7-12-24(19-25)20-28-17-8-15-27(21-28)16-18-29(22-27)26(30)14-6-5-11-23-9-3-2-4-10-23/h2-4,7,9-10,12-13,19H,5-6,8,11,14-18,20-22H2,1H3
• InChIKey: NWCQIJDFLHJSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-phenylpentan-1-one
• IUPAC Traditional name: 1-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-phenylpentan-1-one
• Synonyms: 7-(3-methoxybenzyl)-2-(5-phenylpentanoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7816701
• LogD (pH = 7.4): 3.5229857
• Log P: 4.6996937
• Molar Refractivity: 126.6416 cm^3
• Polarizability: 49.447826 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.71
• LOG S: -4.59
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7