7-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 723121
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: C1(=O)N(CC2(O1)CN(Cc1oc(nn1)c1cc(F)ccc1)CCC2)C
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H19FN4O3/c1-21-10-17(25-16(21)23)6-3-7-22(11-17)9-14-19-20-15(24-14)12-4-2-5-13(18)8-12/h2,4-5,8H,3,6-7,9-11H2,1H3
• InChIKey: RUZKZFYSUGYIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30163208
• LogD (pH = 7.4): 1.070345
• Log P: 1.2193593
• 摩尔折射率: 99.217 cm^3
• 极化性: 33.999874 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.84
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3