2-(prop-2-en-1-yl)-9-(2,4,5-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 418790
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC=C)CC2)c(cc(c(c1)F)F)F
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)c2cc(F)c(cc2F)F)CCC1=O
• InChI: InChI=1S/C19H21F3N2O2/c1-2-7-24-12-19(4-3-17(24)25)5-8-23(9-6-19)18(26)13-10-15(21)16(22)11-14(13)20/h2,10-11H,1,3-9,12H2
• InChIKey: CZAIPYPJEWRTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(prop-2-en-1-yl)-9-(2,4,5-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(prop-2-en-1-yl)-9-(2,4,5-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-(2,4,5-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.315137
• LogD (pH = 7.4): 2.3151371
• Log P: 2.3151371
• 摩尔折射率: 91.9038 cm^3
• 极化性: 33.93726 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.22
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3