3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}propan-1-one

• ChemBase编号: 795109
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C19H24FN3O2/c20-14-3-4-15-16(13-14)22-17(21-15)5-6-18(24)23-10-1-7-19(9-11-23)8-2-12-25-19/h3-4,13H,1-2,5-12H2,(H,21,22)
• InChIKey: BNRXUGNANWBPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}propan-1-one
• 别名: 8-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5614774
• LogD (pH = 7.4): 1.7945796
• Log P: 1.7986579
• 摩尔折射率: 92.6852 cm^3
• 极化性: 36.841606 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.4
• LOG S: -3.77
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3