2-cyclopropyl-8-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 536876
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(cc1)OC)CCC2)C1CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H28N2O2/c1-24-18-7-3-16(4-8-18)13-21-12-2-10-20(14-21)11-9-19(23)22(15-20)17-5-6-17/h3-4,7-8,17H,2,5-6,9-15H2,1H3
• InChIKey: KROYMSRSGPIUFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-(4-methoxybenzyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6816546
• LogD (pH = 7.4): 1.0523168
• Log P: 2.2629867
• Molar Refractivity: 95.2832 cm^3
• Polarizability: 37.332348 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: 2.36
• LOG S: -3.61
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4