8-(1-acetylpiperidin-4-yl)-2-(diethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 565163
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: C1(=NC2(C(=O)N1)CCN(C1CCN(C(=O)C)CC1)CC2)N(CC)CC
• Canonical SMILES: CCN(C1=NC2(C(=O)N1)CCN(CC2)C1CCN(CC1)C(=O)C)CC
• InChI: InChI=1S/C18H31N5O2/c1-4-21(5-2)17-19-16(25)18(20-17)8-12-23(13-9-18)15-6-10-22(11-7-15)14(3)24/h15H,4-13H2,1-3H3,(H,19,20,25)
• InChIKey: ZZDMLLHVSYAMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-acetylpiperidin-4-yl)-2-(diethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-(1-acetylpiperidin-4-yl)-2-(diethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-(1-acetylpiperidin-4-yl)-2-(diethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.014606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.298209
• LogD (pH = 7.4): -2.3905823
• Log P: -0.6185372
• 摩尔折射率: 98.005 cm^3
• 极化性: 37.52158 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.6
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4