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

• ChemBase编号: 770769
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)C1CCCCCC1)CC2)N(CC)CC
• Canonical SMILES: CCN(C1=NC2(C(=O)N1)CCN(CC2)C(=O)C1CCCCCC1)CC
• InChI: InChI=1S/C19H32N4O2/c1-3-22(4-2)18-20-17(25)19(21-18)11-13-23(14-12-19)16(24)15-9-7-5-6-8-10-15/h15H,3-14H2,1-2H3,(H,20,21,25)
• InChIKey: CUGAOHIAVFSQBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.014539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4671757
• LogD (pH = 7.4): 1.9029844
• Log P: 1.9127276
• 摩尔折射率: 98.3571 cm^3
• 极化性: 37.829727 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.67
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4