2-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 820321
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(N2CC3(C(=O)N(C(C)C)CCC3)CC2)onc1c1ccccc1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O2/c1-14(2)23-11-6-9-19(17(23)24)10-12-22(13-19)18-20-16(21-25-18)15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3
• InChIKey: PSVXDMBEPOVPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8046715
• LogD (pH = 7.4): 3.8046734
• Log P: 3.8046734
• 摩尔折射率: 107.7674 cm^3
• 极化性: 36.8576 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.78
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3