2-[9-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 374091
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc3c(OCO3)cc1)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2ccc3c(c2)OCO3)CCC1=O)C
• InChI: InChI=1S/C20H26N2O5/c1-14(19(24)25)22-12-20(5-4-18(22)23)6-8-21(9-7-20)11-15-2-3-16-17(10-15)27-13-26-16/h2-3,10,14H,4-9,11-13H2,1H3,(H,24,25)
• InChIKey: RJVLFTMPFGKLFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[9-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[9-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7751117
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2632496
• LogD (pH = 7.4): -1.291642
• Log P: -1.2596782
• Molar Refractivity: 98.1082 cm^3
• Polarizability: 38.563313 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: 1.8
• LOG S: -3.47
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4