11-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 399485
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C12(N(CCCN(Cc3c(cc4c(c3)OCO4)OC)C1)C)CCN(CC2)C
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C20H31N3O3/c1-21-9-5-20(6-10-21)14-23(8-4-7-22(20)2)13-16-11-18-19(26-15-25-18)12-17(16)24-3/h11-12H,4-10,13-15H2,1-3H3
• InChIKey: RXOQFDWYCXGXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.297617
• LogD (pH = 7.4): -2.439424
• Log P: 1.2378589
• Molar Refractivity: 103.087 cm^3
• Polarizability: 40.52527 Å^3
• Polar Surface Area: 37.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.4
• LOG S: -2.88
• Polar Surface Area: 37.41 Å^2
• Rotatable Bonds: 3