8-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 480451
• Molecular Formular: C17H20ClN3O5
• Molecular Mass: 381.8108
• Monoisotopic Mass: 381.10914844
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Nc1cc(c(cc1)OC)Cl)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H20ClN3O5/c1-26-13-3-2-10(8-12(13)18)19-16(25)21-6-4-17(5-7-21)11(15(23)24)9-14(22)20-17/h2-3,8,11H,4-7,9H2,1H3,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: STFNMFDRVPORCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[(3-chloro-4-methoxyphenyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8787632
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2955885
• LogD (pH = 7.4): -2.8938506
• Log P: 0.33058423
• Molar Refractivity: 94.3555 cm^3
• Polarizability: 35.927174 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.24
• LOG S: -3.5
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3