3-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]propanamide

• ChemBase ID: 698047
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(CCC(=O)N)CCC2)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c21-18(24)9-13-22-12-4-10-20(15-22)11-7-19(25)23(16-20)14-8-17-5-2-1-3-6-17/h1-3,5-6H,4,7-16H2,(H2,21,24)
• InChIKey: DMPCCJXCSKGIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]propanamide
• IUPAC Traditional name: 3-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]propanamide
• Synonyms: 3-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undec-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.397987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.142225
• LogD (pH = 7.4): -0.6603939
• Log P: 1.151808
• Molar Refractivity: 98.97 cm^3
• Polarizability: 38.59477 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.75
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6