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

• ChemBase ID: 660706
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C21H26N2O5/c24-19(15-2-3-15)23-12-21(10-16(23)20(25)26)5-7-22(8-6-21)11-14-1-4-17-18(9-14)28-13-27-17/h1,4,9,15-16H,2-3,5-8,10-13H2,(H,25,26)
• InChIKey: DNHBSYBSUCWTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5958734
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1057626
• LogD (pH = 7.4): -1.1354513
• Log P: -1.1037033
• Molar Refractivity: 100.8035 cm^3
• Polarizability: 39.679253 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.25
• LOG S: -3.08
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4