4-{[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzamide

• ChemBase ID: 484417
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C(=O)N)cc1)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2ccc(cc2)C(=O)N)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-26-13-12-23-15-20(7-6-18(23)24)8-10-22(11-9-20)14-16-2-4-17(5-3-16)19(21)25/h2-5H,6-15H2,1H3,(H2,21,25)
• InChIKey: XYIDFPCNVYCDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzamide
• IUPAC Traditional name: 4-{[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzamide
• Synonyms: 4-{[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.487338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4697895
• LogD (pH = 7.4): -0.7865961
• Log P: 0.60285074
• Molar Refractivity: 101.8847 cm^3
• Polarizability: 39.071327 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.23
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6