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

• ChemBase编号: 766066
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2nc(on2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(C1)CCCN(C2=O)CC1CCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)11-18-21-17(22-26-18)13-23-10-8-20(14-23)7-4-9-24(19(20)25)12-16-5-3-6-16/h15-16H,3-14H2,1-2H3
• InChIKey: PBGCLBPAMYBMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(5-isobutyl-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): 1.4508231
• LogD (pH = 7.4): 2.8148866
• Log P: 2.9600382
• 摩尔折射率: 102.1006 cm^3
• 极化性: 39.064243 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.5
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6