2-[3-oxo-9-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 358162
• Molecular Formular: C17H27N3O4
• Molecular Mass: 337.41398
• Monoisotopic Mass: 337.20015636
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)N1CCCC1)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)N2CCCC2)CCC1=O)C
• InChI: InChI=1S/C17H27N3O4/c1-13(15(22)23)20-12-17(5-4-14(20)21)6-10-19(11-7-17)16(24)18-8-2-3-9-18/h13H,2-12H2,1H3,(H,22,23)
• InChIKey: WEVJJLFNIOPKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[3-oxo-9-(pyrrolidine-1-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[3-oxo-9-(1-pyrrolidinylcarbonyl)-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8344312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8010085
• LogD (pH = 7.4): -3.3782818
• Log P: -0.13204125
• Molar Refractivity: 88.011 cm^3
• Polarizability: 34.007053 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -2.35
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2