11-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 744915
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: C12(N(CCCN(C1)C/C=C/c1c(OC)cccc1)C)CCN(CC2)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H33N3O/c1-22-16-11-21(12-17-22)18-24(15-7-13-23(21)2)14-6-9-19-8-4-5-10-20(19)25-3/h4-6,8-10H,7,11-18H2,1-3H3/b9-6+
• InChIKey: DBUNVNWVUKQMBO-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.5553384
• LogD (pH = 7.4): -1.865517
• Log P: 2.2245412
• Molar Refractivity: 107.6387 cm^3
• Polarizability: 41.630203 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -3.54
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4