8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 352521
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-25-16-10-18-17(26-7-2-8-27-18)9-14(16)12-22-5-3-20(4-6-22)11-15(19(23)24)21-13-20/h9-10,15,21H,2-8,11-13H2,1H3,(H,23,24)
• InChIKey: HWVYWMIMLIDDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6855725
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.88516
• LogD (pH = 7.4): -2.1240275
• Log P: -1.4634842
• Molar Refractivity: 100.3575 cm^3
• Polarizability: 39.541653 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.12
• LOG S: -4.97
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 4