2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 497712
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-18-20(27-15-14-26-18)21(25)24-13-10-22(17-24)9-5-11-23(16-22)12-8-19-6-3-2-4-7-19/h2-4,6-7H,5,8-17H2,1H3
• InChIKey: VXJOGTPLNLUACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5613416
• LogD (pH = 7.4): -0.11059009
• Log P: 1.7516725
• Molar Refractivity: 108.3538 cm^3
• Polarizability: 41.407543 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.6
• LOG S: -3.79
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4