2-ethyl-8-[1-(2-methoxyacetyl)-4-methylpiperazine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 569333
• Molecular Formular: C19H32N4O4
• Molecular Mass: 380.48178
• Monoisotopic Mass: 380.24235552
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N1CCC2(CC1)CC(=O)N(C2)CC)C
• InChI: InChI=1S/C19H32N4O4/c1-4-21-14-19(11-16(21)24)5-7-22(8-6-19)18(26)15-12-20(2)9-10-23(15)17(25)13-27-3/h15H,4-14H2,1-3H3
• InChIKey: ASCIUTKDOIEXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[1-(2-methoxyacetyl)-4-methylpiperazine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-ethyl-8-[1-(2-methoxyacetyl)-4-methylpiperazine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-ethyl-8-{[1-(methoxyacetyl)-4-methylpiperazin-2-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.741423
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1690824
• LogD (pH = 7.4): -1.8953953
• Log P: -1.7828064
• Molar Refractivity: 101.518 cm^3
• Polarizability: 39.441063 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.14
• LOG S: -3.16
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4