7-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 401745
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(nc2c(n1C)ccc(C(F)(F)F)c2)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1nc3c(n1C)ccc(c3)C(F)(F)F)COCC2
• InChI: InChI=1S/C18H20F3N3O2/c1-23-14-3-2-12(18(19,20)21)8-13(14)22-15(23)9-24-10-17(5-4-16(24)25)6-7-26-11-17/h2-3,8H,4-7,9-11H2,1H3
• InChIKey: WHZQVPXVUDOWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.846
• LogD (pH = 7.4): 1.9050422
• Log P: 1.9058539
• 摩尔折射率: 89.1401 cm^3
• 极化性: 34.48292 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3