1-methyl-3-phenyl-8-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,8-diazaspiro[4.5]decane

• ChemBase ID: 653379
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CN1CC(CC21CCN(CC2)C(=O)c1noc(c1)C(C)C)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16(2)20-13-19(23-27-20)21(26)25-11-9-22(10-12-25)14-18(15-24(22)3)17-7-5-4-6-8-17/h4-8,13,16,18H,9-12,14-15H2,1-3H3
• InChIKey: BNUHSSOADFSSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-8-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-(5-isopropyl-1,2-oxazole-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• Synonyms: 8-[(5-isopropyl-3-isoxazolyl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.44528225
• LogD (pH = 7.4): 0.7567786
• Log P: 2.9638395
• Molar Refractivity: 107.5934 cm^3
• Polarizability: 40.757805 Å^3
• Polar Surface Area: 49.58 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: 2.03
• LOG S: -3.61
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3