2-(2-methoxyethyl)-8-[6-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 504060
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCOC)CCC2)cccc1C(F)(F)F
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2cccc(n2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C18H24F3N3O2/c1-26-11-10-24-13-17(8-6-16(24)25)7-3-9-23(12-17)15-5-2-4-14(22-15)18(19,20)21/h2,4-5H,3,6-13H2,1H3
• InChIKey: CIDRPQDBHGRQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[6-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[6-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[6-(trifluoromethyl)-2-pyridinyl]-2,8-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): 2.7144337
• LogD (pH = 7.4): 2.7152386
• Log P: 2.7152488
• 摩尔折射率: 92.2965 cm^3
• 极化性: 34.257927 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5