8-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 863611
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CCC(=O)NCc1ccc(cc1)C)CC2
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-14-2-4-15(5-3-14)13-21-17(24)6-9-23-10-7-20(8-11-23)16(19(26)27)12-18(25)22-20/h2-5,16H,6-13H2,1H3,(H,21,24)(H,22,25)(H,26,27)
• InChIKey: LHOQRTNLBACELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{3-[(4-methylbenzyl)amino]-3-oxopropyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.753857
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.616061
• LogD (pH = 7.4): -2.6208656
• Log P: -2.612005
• Molar Refractivity: 100.8412 cm^3
• Polarizability: 39.05811 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.13
• LOG S: -3.34
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6