3-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)phenol

• ChemBase编号: 366710
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: C(c1cnc(N2CCC3(N(Cc4cc(O)ccc4)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: Oc1cccc(c1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O/c22-21(23,24)17-5-6-19(25-14-17)26-11-8-20(9-12-26)7-2-10-27(20)15-16-3-1-4-18(28)13-16/h1,3-6,13-14,28H,2,7-12,15H2
• InChIKey: GMPWQHYMHLIPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)phenol
• IUPAC传统名: 3-({8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decan-1-yl}methyl)phenol
• 别名: 3-({8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]dec-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.439174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4749976
• LogD (pH = 7.4): 3.4116604
• Log P: 3.928194
• 摩尔折射率: 104.0921 cm^3
• 极化性: 38.397396 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.09
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4