3-[({1-oxaspiro[4.5]decan-3-yl}carbamoyl)amino]benzamide

• ChemBase ID: 579907
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1)NC1CC2(OC1)CCCCC2
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C17H23N3O3/c18-15(21)12-5-4-6-13(9-12)19-16(22)20-14-10-17(23-11-14)7-2-1-3-8-17/h4-6,9,14H,1-3,7-8,10-11H2,(H2,18,21)(H2,19,20,22)
• InChIKey: UJUSPNAXQUPKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-oxaspiro[4.5]decan-3-yl}carbamoyl)amino]benzamide
• IUPAC Traditional name: 3-[({1-oxaspiro[4.5]decan-3-yl}carbamoyl)amino]benzamide
• Synonyms: 3-{[(1-oxaspiro[4.5]dec-3-ylamino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.145831
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5759921
• LogD (pH = 7.4): 1.575992
• Log P: 1.5759926
• Molar Refractivity: 88.0867 cm^3
• Polarizability: 33.16782 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.83
• LOG S: -3.08
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3