2-ethyl-8-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 781019
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1CCC2(N=C(NC2=O)CC)CC1)CC
• Canonical SMILES: CCC1=NC2(C(=O)N1)CCN(CC2)C(=O)C(N1Cc2c(C1=O)cccc2)CC
• InChI: InChI=1S/C21H26N4O3/c1-3-16(25-13-14-7-5-6-8-15(14)18(25)26)19(27)24-11-9-21(10-12-24)20(28)22-17(4-2)23-21/h5-8,16H,3-4,9-13H2,1-2H3,(H,22,23,28)
• InChIKey: XAKUAJXDPBDUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-ethyl-8-[2-(1-oxo-3H-isoindol-2-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-ethyl-8-[2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.214977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8872543
• LogD (pH = 7.4): 0.89337206
• Log P: 0.8934512
• 摩尔折射率: 104.7587 cm^3
• 极化性: 39.924927 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.46
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4