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

• ChemBase编号: 649619
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(noc1CCCC(=O)N1CCC2(CC(=O)NC2)CC1)c1cc(ccc1)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CCCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C21H26N4O3/c1-15-4-2-5-16(12-15)20-23-18(28-24-20)6-3-7-19(27)25-10-8-21(9-11-25)13-17(26)22-14-21/h2,4-5,12H,3,6-11,13-14H2,1H3,(H,22,26)
• InChIKey: BDCOZSDKLRAVHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0636704
• LogD (pH = 7.4): 2.0636706
• Log P: 2.0636706
• 摩尔折射率: 116.3414 cm^3
• 极化性: 40.55066 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.43
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5