2-cyclopropyl-8-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 749250
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(nn1)c1cc(F)ccc1)CCC2)C1CC1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H25FN4O2/c22-16-4-1-3-15(11-16)20-24-23-18(28-20)12-25-10-2-8-21(13-25)9-7-19(27)26(14-21)17-5-6-17/h1,3-4,11,17H,2,5-10,12-14H2
• InChIKey: STUOZTQJROGJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-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): -0.29137635
• LogD (pH = 7.4): 1.3208976
• Log P: 1.6427363
• 摩尔折射率: 114.3906 cm^3
• 极化性: 39.885815 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.51
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4