7-(2-hydroxyethyl)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 466594
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1c1ccc(cc1)C)CN1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1noc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O3/c1-15-3-5-16(6-4-15)18-21-17(22-27-18)13-23-10-8-20(14-23)7-2-9-24(11-12-25)19(20)26/h3-6,25H,2,7-14H2,1H3
• InChIKey: GYJULTXYKHIJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.060864557
• LogD (pH = 7.4): 1.7037274
• Log P: 2.0604012
• 摩尔折射率: 113.7755 cm^3
• 极化性: 39.640984 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.85
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5