4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzoic acid

• ChemBase ID: 614615
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(C(=O)O)cc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H26N2O3/c23-18-8-10-20(14-22(18)17-6-7-17)9-1-11-21(13-20)12-15-2-4-16(5-3-15)19(24)25/h2-5,17H,1,6-14H2,(H,24,25)
• InChIKey: QACRQSZOLMOMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)benzoic acid
• Synonyms: 4-[(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6812253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6546333
• LogD (pH = 7.4): -0.6610441
• Log P: -0.65125805
• Molar Refractivity: 96.0762 cm^3
• Polarizability: 37.140472 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.51
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4