8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 515921
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CCC3(OCCC3)CCC1)c2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C(F)(F)F)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C18H20F3N3O2/c19-18(20,21)16-22-13-4-3-12(11-14(13)23-16)15(25)24-8-1-5-17(7-9-24)6-2-10-26-17/h3-4,11H,1-2,5-10H2,(H,22,23)
• InChIKey: XTNFWFGXIWUOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• Acid pKa: 8.735397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6206214
• LogD (pH = 7.4): 2.603841
• Log P: 2.6210048
• 摩尔折射率: 89.8419 cm^3
• 极化性: 34.368595 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.16
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2