7-[(3-methoxyphenyl)methyl]-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 315943
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C24H31N3O3/c1-29-19-7-4-6-18(14-19)15-26-12-5-10-24(16-26)11-13-27(17-24)23(28)22-20-8-2-3-9-21(20)30-25-22/h4,6-7,14H,2-3,5,8-13,15-17H2,1H3
• InChIKey: DNQOBGOGQMJTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methoxyphenyl)methyl]-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3-methoxyphenyl)methyl]-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3-methoxybenzyl)-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5341248
• LogD (pH = 7.4): 2.295486
• Log P: 3.352566
• Molar Refractivity: 117.3709 cm^3
• Polarizability: 44.39173 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.06
• LOG S: -3.82
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3