2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 725075
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-21(2,3)14-23-9-4-7-22(15-23)8-10-24(16-22)20(25)17-5-6-18-19(13-17)27-12-11-26-18/h5-6,13H,4,7-12,14-16H2,1-3H3
• InChIKey: MHNZRGMMBNEXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4502214
• LogD (pH = 7.4): 0.76886964
• Log P: 2.954457
• Molar Refractivity: 106.8111 cm^3
• Polarizability: 41.47544 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.78
• LOG S: -3.27
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3