4-[3-(2,4-difluorophenyl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 408487
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: N1(C(=O)CCc2c(cc(cc2)F)F)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C20H27F2N3O2/c1-23-10-9-20(8-7-18(23)26)14-25(12-11-24(20)2)19(27)6-4-15-3-5-16(21)13-17(15)22/h3,5,13H,4,6-12,14H2,1-2H3
• InChIKey: KVQQLZDIIDZWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,4-difluorophenyl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(2,4-difluorophenyl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(2,4-difluorophenyl)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.96000355
• LogD (pH = 7.4): 0.77704287
• Log P: 1.3445331
• 摩尔折射率: 99.6759 cm^3
• 极化性: 37.981285 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3