8-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 766753
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1c(oc(n1)CN1CCC2(CN(C(=O)C2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C18H21FN4O2/c1-22-12-18(10-16(22)24)5-7-23(8-6-18)11-15-20-21-17(25-15)13-3-2-4-14(19)9-13/h2-4,9H,5-8,10-12H2,1H3
• InChIKey: OUTZQCAUNGGKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3737139
• LogD (pH = 7.4): 0.24590734
• Log P: 0.5766956
• 摩尔折射率: 102.7324 cm^3
• 极化性: 35.1013 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: 1.04
• LOG S: -2.6
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3