1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 615423
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C2(CCN(c3ncccc3)CC2)CCC1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)CN1CCCC21CCN(CC2)c1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-26-18-13-17(14-19-21(18)28-16-27-19)15-25-10-4-6-22(25)7-11-24(12-8-22)20-5-2-3-9-23-20/h2-3,5,9,13-14H,4,6-8,10-12,15-16H2,1H3
• InChIKey: QYZDYNQFNXNYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-8-(2-pyridinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7178454
• LogD (pH = 7.4): 1.673352
• Log P: 3.0044825
• Molar Refractivity: 108.3676 cm^3
• Polarizability: 41.786007 Å^3
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.35
• LOG S: -3.83
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 4