8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 533794
• 分子式: C15H18F3N3O
• 平均质量: 313.3181296
• 单一同位素质量: 313.14019687
• SMILES: C(c1ncc(CN2CCC3(CC(=O)NC3)CC2)cc1)(F)(F)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O/c16-15(17,18)12-2-1-11(8-19-12)9-21-5-3-14(4-6-21)7-13(22)20-10-14/h1-2,8H,3-7,9-10H2,(H,20,22)
• InChIKey: KGOUKDKWBTYMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.163164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4445604
• LogD (pH = 7.4): 0.32948035
• Log P: 1.1769676
• 摩尔折射率: 75.7099 cm^3
• 极化性: 28.404385 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 0.37
• LOG S: -1.8
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2