2-[3-oxo-9-(propane-2-sulfonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 735350
• Molecular Formular: C15H26N2O5S
• Molecular Mass: 346.44234
• Monoisotopic Mass: 346.15624294
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)C(C(=O)O)C)CC1)C(C)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)S(=O)(=O)C(C)C)CCC1=O)C
• InChI: InChI=1S/C15H26N2O5S/c1-11(2)23(21,22)16-8-6-15(7-9-16)5-4-13(18)17(10-15)12(3)14(19)20/h11-12H,4-10H2,1-3H3,(H,19,20)
• InChIKey: DASJKKCJBSBHIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(propane-2-sulfonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[3-oxo-9-(propane-2-sulfonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[9-(isopropylsulfonyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.49

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.4602084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1087558
• LogD (pH = 7.4): -3.4657414
• Log P: -0.078845076
• Molar Refractivity: 85.0159 cm^3
• Polarizability: 34.05853 Å^3
• Polar Surface Area: 94.99 Å^2