9-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 625185
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1c(oc(n1)CN1CCC2(CN(C(=O)CC2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C19H23FN4O2/c1-23-13-19(6-5-17(23)25)7-9-24(10-8-19)12-16-21-22-18(26-16)14-3-2-4-15(20)11-14/h2-4,11H,5-10,12-13H2,1H3
• InChIKey: ODMZFGFIMWZXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0603527
• LogD (pH = 7.4): 0.6121893
• Log P: 1.0212643
• 摩尔折射率: 107.3334 cm^3
• 极化性: 36.935246 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.89
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3