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

• ChemBase编号: 473074
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(noc1c1ccccc1)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-11-22-12-6-9-19(17(22)24)10-13-23(14-19)18-20-16(25-21-18)15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-14H2,1H3
• InChIKey: SEKKUXRMCBPDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-propyl-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): 3.294109
• LogD (pH = 7.4): 3.294111
• Log P: 3.294111
• 摩尔折射率: 108.0358 cm^3
• 极化性: 36.858643 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4