8-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 511967
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1c(onc1CN1CC2(CN(C(=O)CC2)C2CCCC2)CCC1)C(C)(C)C
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C21H34N4O2/c1-20(2,3)19-22-17(23-27-19)13-24-12-6-10-21(14-24)11-9-18(26)25(15-21)16-7-4-5-8-16/h16H,4-15H2,1-3H3
• InChIKey: PCQDJFVJUPRJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-cyclopentyl-2,8-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): 2.8323224
• LogD (pH = 7.4): 3.5459633
• Log P: 3.569725
• 摩尔折射率: 106.2919 cm^3
• 极化性: 40.901943 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: 3.07
• LOG S: -4.55
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4