4-[(4-ethoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 535265
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C12(N(CCN(C1)Cc1ccc(cc1)OCC)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C22H33N3O2/c1-4-13-25-14-12-22(11-10-21(25)26)18-24(16-15-23(22)3)17-19-6-8-20(9-7-19)27-5-2/h4,6-9H,1,5,10-18H2,2-3H3
• InChIKey: GRYCQYGXWPJWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-ethoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(4-ethoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-allyl-4-(4-ethoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9597642
• LogD (pH = 7.4): 0.66602945
• Log P: 2.208186
• Molar Refractivity: 110.6361 cm^3
• Polarizability: 43.037796 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -4.09
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6