2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 771756
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2oc(nn2)c2cc(F)ccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O3/c20-15-4-1-3-14(11-15)17-22-21-16(27-17)12-23-8-6-19(13-23)5-2-7-24(9-10-25)18(19)26/h1,3-4,11,25H,2,5-10,12-13H2
• InChIKey: CPYDZKAOVLKQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.2665248
• LogD (pH = 7.4): -0.49266034
• Log P: 0.39852798
• 摩尔折射率: 109.0765 cm^3
• 极化性: 37.589928 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.574232
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.67
• LOG S: -2.5
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6