9-(2,3,4-trifluorobenzoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 825233
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3)CC2)c(c(c(cc1)F)F)F
• Canonical SMILES: O=C(c1ccc(c(c1F)F)F)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C15H16F3N3O2/c16-10-2-1-9(11(17)12(10)18)13(22)21-7-3-15(4-8-21)14(23)19-5-6-20-15/h1-2,20H,3-8H2,(H,19,23)
• InChIKey: DJPGHWKXNLOOBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.965337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.397068
• LogD (pH = 7.4): 0.080415495
• Log P: 0.2944412
• 摩尔折射率: 76.6097 cm^3
• 极化性: 28.462748 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1