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

• ChemBase编号: 701912
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)C2(CN(Cc3nc(on3)c3ccc(cc3)C)CC2)CCCN1C(C)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(n1)CN1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)25-11-4-9-21(20(25)26)10-12-24(14-21)13-18-22-19(27-23-18)17-7-5-16(3)6-8-17/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: VINVIMJZMYEHRS-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.55342
• LogD (pH = 7.4): 3.1787844
• Log P: 3.5126247
• 摩尔折射率: 116.6506 cm^3
• 极化性: 40.852837 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: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.11
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4