1,9-dimethyl-4-[(2E)-3-phenylprop-2-en-1-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 625151
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: C12(N(CCN(C1)C/C=C/c1ccccc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(C/C=C/c1ccccc1)CCN2C
• InChI: InChI=1S/C20H29N3O/c1-21-14-12-20(11-10-19(21)24)17-23(16-15-22(20)2)13-6-9-18-7-4-3-5-8-18/h3-9H,10-17H2,1-2H3/b9-6+
• InChIKey: MZIPZSWRXOIXRN-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-[(2E)-3-phenylprop-2-en-1-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1,9-dimethyl-4-[(2E)-3-phenylprop-2-en-1-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1,9-dimethyl-4-[(2E)-3-phenyl-2-propen-1-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3346324
• LogD (pH = 7.4): 0.24190184
• Log P: 1.8877152
• Molar Refractivity: 100.5802 cm^3
• Polarizability: 38.771362 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.97
• LOG S: -3.27
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3