7,11-dimethyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

• ChemBase ID: 481758
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: C(=O)(N1CCC2(N(CCCN(C2)C)C)CC1)Nc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)NC(=O)N1CCC2(CC1)CN(C)CCCN2C
• InChI: InChI=1S/C22H34N4O2/c1-18(2)16-28-20-8-5-7-19(15-20)23-21(27)26-13-9-22(10-14-26)17-24(3)11-6-12-25(22)4/h5,7-8,15H,1,6,9-14,16-17H2,2-4H3,(H,23,27)
• InChIKey: TXYVQQYXWDTIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,11-dimethyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• IUPAC Traditional name: 7,11-dimethyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• Synonyms: 7,11-dimethyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9491128
• LogD (pH = 7.4): -0.53257155
• Log P: 1.9993567
• Molar Refractivity: 115.5552 cm^3
• Polarizability: 44.15787 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -5.01
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4