N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 565424
• 分子式: C21H22F3N3O2
• 平均质量: 405.4134896
• 单一同位素质量: 405.16641162
• SMILES: C12(C(C1)C(=O)NCc1c(Oc3cc(C(F)(F)F)ccc3)nccc1)CCNCC2
• Canonical SMILES: O=C(C1CC21CCNCC2)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N3O2/c22-21(23,24)15-4-1-5-16(11-15)29-19-14(3-2-8-26-19)13-27-18(28)17-12-20(17)6-9-25-10-7-20/h1-5,8,11,17,25H,6-7,9-10,12-13H2,(H,27,28)
• InChIKey: PNJIUJKDJLPRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.64772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32046342
• LogD (pH = 7.4): 0.36552492
• Log P: 2.8997
• 摩尔折射率: 101.9994 cm^3
• 极化性: 38.650814 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.21
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5