2-(pyridin-2-ylmethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 428674
• 分子式: C21H23F3N4O
• 平均质量: 404.4287296
• 单一同位素质量: 404.18239604
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(C(F)(F)F)ccc1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N4O/c22-21(23,24)17-5-3-6-18(26-17)27-12-9-20(10-13-27)8-7-19(29)28(15-20)14-16-4-1-2-11-25-16/h1-6,11H,7-10,12-15H2
• InChIKey: YVDCUFBLNBMEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylmethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-2-ylmethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-2-ylmethyl)-9-[6-(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): 3.1760771
• LogD (pH = 7.4): 3.1943517
• Log P: 3.1945896
• 摩尔折射率: 103.3405 cm^3
• 极化性: 38.487015 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: 3.01
• LOG S: -3.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4