2-[(3,5-difluorophenyl)methyl]-8-[(3E)-pent-3-enoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 858938
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C/C=C/C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: C/C=C/CC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H24F2N2O2/c1-2-3-4-18(25)23-7-5-20(6-8-23)12-19(26)24(14-20)13-15-9-16(21)11-17(22)10-15/h2-3,9-11H,4-8,12-14H2,1H3/b3-2+
• InChIKey: LGGPBZGWLKHIJP-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[(3E)-pent-3-enoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[(3E)-pent-3-enoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-[(3E)-3-pentenoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0946667
• LogD (pH = 7.4): 2.094667
• Log P: 2.094667
• 摩尔折射率: 96.8113 cm^3
• 极化性: 36.201584 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.27
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4