2-cyclopentyl-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 568028
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(CC1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C1CCCC1
• InChI: InChI=1S/C21H30N2O2/c1-25-19-9-4-6-17(14-19)15-22-12-5-10-21(20(22)24)11-13-23(16-21)18-7-2-3-8-18/h4,6,9,14,18H,2-3,5,7-8,10-13,15-16H2,1H3
• InChIKey: WKESMUNSJOCGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-cyclopentyl-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-cyclopentyl-7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4288621
• LogD (pH = 7.4): -0.014083068
• Log P: 3.0635822
• Molar Refractivity: 100.09 cm^3
• Polarizability: 39.17547 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -2.69
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3