2-[9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

• ChemBase ID: 518783
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)C)O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)O)C)CCC1=O
• InChI: InChI=1S/C19H24N2O5/c1-13-2-3-14(10-15(13)22)18(26)20-8-6-19(7-9-20)5-4-16(23)21(12-19)11-17(24)25/h2-3,10,22H,4-9,11-12H2,1H3,(H,24,25)
• InChIKey: NIIXXNWDSDWQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• IUPAC Traditional name: [9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• Synonyms: [9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 36.12963 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.7815566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87648684
• LogD (pH = 7.4): -2.4339595
• Log P: 0.84362096
• Molar Refractivity: 95.1986 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -1.57