3-{[2-(1-carboxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid

• ChemBase ID: 666200
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(C(=O)O)ccc1)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCC2(CC1)CCC(=O)N(C2)C(C(=O)O)C
• InChI: InChI=1S/C20H26N2O5/c1-14(18(24)25)22-13-20(6-5-17(22)23)7-9-21(10-8-20)12-15-3-2-4-16(11-15)19(26)27/h2-4,11,14H,5-10,12-13H2,1H3,(H,24,25)(H,26,27)
• InChIKey: KAPXUWRBASESHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1-carboxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[2-(1-carboxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid
• Synonyms: 3-{[2-(1-carboxyethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3365004
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7469258
• LogD (pH = 7.4): -4.402675
• Log P: -1.5612859
• Molar Refractivity: 99.5975 cm^3
• Polarizability: 38.427635 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.61
• LOG S: -3.31
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 5