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

• ChemBase编号: 375578
• 分子式: C21H23F3N4O
• 平均质量: 404.4287296
• 单一同位素质量: 404.18239604
• SMILES: c1(c(N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)nccc1)C(F)(F)F
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C21H23F3N4O/c22-21(23,24)17-2-1-9-26-19(17)27-12-7-20(8-13-27)6-3-18(29)28(15-20)14-16-4-10-25-11-5-16/h1-2,4-5,9-11H,3,6-8,12-15H2
• InChIKey: XLVKQBXUCGHVRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3323388
• LogD (pH = 7.4): 2.7204394
• Log P: 2.7272673
• 摩尔折射率: 104.2347 cm^3
• 极化性: 38.48347 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4