11-[(3-chloro-4-ethoxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 709018
• Molecular Formular: C19H30ClN3O
• Molecular Mass: 351.914
• Monoisotopic Mass: 351.20774028
• SMILES: C12(N(CCCN(C1)Cc1cc(c(cc1)OCC)Cl)C)CCNCC2
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C19H30ClN3O/c1-3-24-18-6-5-16(13-17(18)20)14-23-12-4-11-22(2)19(15-23)7-9-21-10-8-19/h5-6,13,21H,3-4,7-12,14-15H2,1-2H3
• InChIKey: ZPZBWSWDJPRUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(3-chloro-4-ethoxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-[(3-chloro-4-ethoxyphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(3-chloro-4-ethoxybenzyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6165972
• LogD (pH = 7.4): -1.2655473
• Log P: 2.1924303
• Molar Refractivity: 101.5788 cm^3
• Polarizability: 39.94825 Å^3
• Polar Surface Area: 27.74 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: 3.22
• LOG S: -3.51
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 4