2-cyclopentyl-9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 476507
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1c(noc1CC(C)C)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)13-19-22-18(23-27-19)14-24-11-9-21(10-12-24)8-7-20(26)25(15-21)17-5-3-4-6-17/h16-17H,3-15H2,1-2H3
• InChIKey: NPFUCMBRMSCXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1095583
• LogD (pH = 7.4): 2.9874475
• Log P: 3.0253797
• 摩尔折射率: 106.52 cm^3
• 极化性: 40.902367 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: 3.12
• LOG S: -4.59
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5