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

• ChemBase ID: 731513
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)NCc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C18H23N3O5/c1-26-13-4-2-12(3-5-13)11-19-17(25)21-8-6-18(7-9-21)14(16(23)24)10-15(22)20-18/h2-5,14H,6-11H2,1H3,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: VKYAJHXGKNHECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(4-methoxyphenyl)methyl]carbamoyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{[(4-methoxyphenyl)methyl]carbamoyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[(4-methoxybenzyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.136371
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9456365
• LogD (pH = 7.4): -3.6422813
• Log P: -0.56655574
• Molar Refractivity: 92.6049 cm^3
• Polarizability: 35.80399 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.32
• LOG S: -2.87
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4