N-benzyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 766580
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCc1ccccc1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)NCc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c28-20-6-8-22(16-27(20)11-7-19-15-23-17-25-19)9-12-26(13-10-22)21(29)24-14-18-4-2-1-3-5-18/h1-5,15,17H,6-14,16H2,(H,23,25)(H,24,29)
• InChIKey: GHAIYOMCAGJQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-benzyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-benzyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.05167776
• LogD (pH = 7.4): 0.78869265
• Log P: 0.84069854
• Molar Refractivity: 111.352 cm^3
• Polarizability: 42.774727 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.26
• LOG S: -3.16
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5