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

• ChemBase编号: 364441
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C1(=O)C2(CN(Cc3nc(on3)CC(C)C)CC2)CCCN1C1CCCC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)12-18-21-17(22-26-18)13-23-11-9-20(14-23)8-5-10-24(19(20)25)16-6-3-4-7-16/h15-16H,3-14H2,1-2H3
• InChIKey: RWRJHGUOSDUWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-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): 1.5875525
• LogD (pH = 7.4): 2.9272563
• Log P: 3.0626018
• 摩尔折射率: 101.9708 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.53
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5