N-(2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}ethyl)benzamide

• ChemBase ID: 691586
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C12(C(=O)NCCN1)CCN(C(=O)CNC(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C17H22N4O3/c22-14(12-19-15(23)13-4-2-1-3-5-13)21-10-6-17(7-11-21)16(24)18-8-9-20-17/h1-5,20H,6-12H2,(H,18,24)(H,19,23)
• InChIKey: VAGWBPNCRUBXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}ethyl)benzamide
• IUPAC Traditional name: N-(2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}ethyl)benzamide
• Synonyms: N-[2-oxo-2-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)ethyl]benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.830694
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9308634
• LogD (pH = 7.4): -1.4495201
• Log P: -1.2389479
• Molar Refractivity: 88.764 cm^3
• Polarizability: 34.09766 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.79
• LOG S: -2.25
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3