2-[3-oxo-9-(5-oxopyrrolidine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

• ChemBase ID: 398676
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1CC(=O)NC1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)C2CNC(=O)C2)CCC1=O
• InChI: InChI=1S/C16H23N3O5/c20-12-7-11(8-17-12)15(24)18-5-3-16(4-6-18)2-1-13(21)19(10-16)9-14(22)23/h11H,1-10H2,(H,17,20)(H,22,23)
• InChIKey: UVLVLBLYSPFKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(5-oxopyrrolidine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• IUPAC Traditional name: [3-oxo-9-(5-oxopyrrolidine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• Synonyms: {3-oxo-9-[(5-oxo-3-pyrrolidinyl)carbonyl]-2,9-diazaspiro[5.5]undec-2-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8032205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8971174
• LogD (pH = 7.4): -5.458927
• Log P: -2.1980212
• Molar Refractivity: 83.2061 cm^3
• Polarizability: 32.31899 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.27
• LOG S: -1.03
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3