8-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 464696
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O5/c21-16(8-12-1-2-14-15(7-12)25-11-24-14)20-5-3-18(4-6-20)9-13(17(22)23)19-10-18/h1-2,7,13,19H,3-6,8-11H2,(H,22,23)
• InChIKey: HIRYHEYFWHIBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(1,3-benzodioxol-5-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7660782
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8981372
• LogD (pH = 7.4): -1.8981562
• Log P: -1.898094
• Molar Refractivity: 88.2189 cm^3
• Polarizability: 34.899883 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.77
• LOG S: -4.45
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3