1,9-dimethyl-4-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 605651
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: C12(N(CCN(Cc3c(nccc3)OCC(F)(F)F)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)Cc1cccnc1OCC(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c1-23-8-5-17(6-9-23)13-25(11-10-24(17)2)12-15-4-3-7-22-16(15)26-14-18(19,20)21/h3-4,7H,5-6,8-14H2,1-2H3
• InChIKey: BFBCGELLAMVNOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.825317
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8752089
• LogD (pH = 7.4): -1.0989308
• Log P: 1.8865471
• 摩尔折射率: 96.0614 cm^3
• 极化性: 36.360043 Å^3
• 极化表面积: 31.84 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.56
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4