8-({[(2-methylphenyl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 750162
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1C(C(=O)O)CC2(C1)CCN(CC(=O)NCc1c(C)cccc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)CNC(C2)C(=O)O)NCc1ccccc1C
• InChI: InChI=1S/C19H27N3O3/c1-14-4-2-3-5-15(14)11-20-17(23)12-22-8-6-19(7-9-22)10-16(18(24)25)21-13-19/h2-5,16,21H,6-13H2,1H3,(H,20,23)(H,24,25)
• InChIKey: XWKVEAXACCJGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({[(2-methylphenyl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-({[(2-methylphenyl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-{2-[(2-methylbenzyl)amino]-2-oxoethyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7475449
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5694802
• LogD (pH = 7.4): -1.883715
• Log P: -1.4699706
• Molar Refractivity: 95.9162 cm^3
• Polarizability: 37.508266 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.16
• LOG S: -4.78
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5