2-[2-(pyridin-4-yl)ethyl]-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 689445
• 分子式: C20H26F3N3O2
• 平均质量: 397.4345496
• 单一同位素质量: 397.19771175
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCC(F)(F)F)CC2)CCc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)CCC(F)(F)F
• InChI: InChI=1S/C20H26F3N3O2/c21-20(22,23)7-2-17(27)25-13-8-19(9-14-25)6-1-18(28)26(15-19)12-5-16-3-10-24-11-4-16/h3-4,10-11H,1-2,5-9,12-15H2
• InChIKey: BSGCIHVDCNGDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-4-yl)ethyl]-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-4-yl)ethyl]-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-4-ylethyl)-9-(4,4,4-trifluorobutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3160423
• LogD (pH = 7.4): 1.430599
• Log P: 1.4323351
• 摩尔折射率: 98.6433 cm^3
• 极化性: 37.297546 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.34
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6