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

• ChemBase编号: 371275
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(onc1CC)CN1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: CCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H28N4O2/c1-2-15-19-16(24-20-15)12-21-9-7-18(8-10-21)6-5-17(23)22(13-18)11-14-3-4-14/h14H,2-13H2,1H3
• InChIKey: ZGYJTUHGIRYPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(3-ethyl-1,2,4-oxadiazol-5-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): 0.1798358
• LogD (pH = 7.4): 1.6022198
• Log P: 1.7744067
• 摩尔折射率: 92.8992 cm^3
• 极化性: 35.39007 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: 1.64
• LOG S: -3.02
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5