9-(2-butoxyacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 863138
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COCCCC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCCCOCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H32N4O3/c1-2-3-12-27-14-19(26)23-10-7-20(8-11-23)6-4-18(25)24(15-20)9-5-17-13-21-16-22-17/h13,16H,2-12,14-15H2,1H3,(H,21,22)
• InChIKey: CVXXXOHYNGVBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-butoxyacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-butoxyacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(butoxyacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41314834
• LogD (pH = 7.4): 0.3238665
• Log P: 0.37587234
• Molar Refractivity: 103.493 cm^3
• Polarizability: 40.124138 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.95
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 8