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

• ChemBase编号: 712777
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1c(noc1CC(C)C)CN1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)11-18-21-17(22-26-18)13-23-9-7-20(8-10-23)6-5-19(25)24(14-20)12-16-3-4-16/h15-16H,3-14H2,1-2H3
• InChIKey: UONVAARNSCHCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): 1.5867556
• LogD (pH = 7.4): 2.4646447
• Log P: 2.5025766
• 摩尔折射率: 102.0488 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: 2.52
• LOG S: -3.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6