4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 501438
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C12(N(CCN(C1)Cc1cc(c(cc1)OC)O)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H31N3O3/c1-4-10-24-11-9-21(8-7-20(24)26)16-23(13-12-22(21)2)15-17-5-6-19(27-3)18(25)14-17/h4-6,14,25H,1,7-13,15-16H2,2-3H3
• InChIKey: ZHAJCYUZZKUYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-allyl-4-(3-hydroxy-4-methoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.892945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5607297
• LogD (pH = 7.4): 0.102033444
• Log P: 1.2662529
• Molar Refractivity: 107.8684 cm^3
• Polarizability: 41.79193 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -2.85
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 5