1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pentane-1,2-dione

• ChemBase编号: 504328
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(=O)CCC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCCC(=O)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H24F2N2O3/c1-2-3-17(25)19(27)23-6-4-20(5-7-23)11-18(26)24(13-20)12-14-8-15(21)10-16(22)9-14/h8-10H,2-7,11-13H2,1H3
• InChIKey: LFXCQKJBHXSKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pentane-1,2-dione
• IUPAC传统名: 1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pentane-1,2-dione
• 别名: 2-(3,5-difluorobenzyl)-8-(2-oxopentanoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.968952
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3012395
• LogD (pH = 7.4): 2.3012397
• Log P: 2.3012397
• 摩尔折射率: 96.4397 cm^3
• 极化性: 36.58108 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.19
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5