2-(pyridin-2-ylmethyl)-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 673130
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: N1(C(=O)CCC2(C1)CN(CCCC(F)(F)F)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c20-19(21,22)8-4-12-24-11-3-7-18(14-24)9-6-17(26)25(15-18)13-16-5-1-2-10-23-16/h1-2,5,10H,3-4,6-9,11-15H2
• InChIKey: CNYNIISHTQUKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylmethyl)-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-2-ylmethyl)-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridinylmethyl)-8-(4,4,4-trifluorobutyl)-2,8-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): -0.7117969
• LogD (pH = 7.4): 1.0041397
• Log P: 2.3329535
• 摩尔折射率: 93.5866 cm^3
• 极化性: 35.69406 Å^3
• 极化表面积: 36.44 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: 2.04
• LOG S: -2.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6