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

• ChemBase编号: 611280
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(onc1CN1CCC2(CN(C(=O)CC2)C(C)C)CC1)C1CC1
• Canonical SMILES: CC(N1CC2(CCN(CC2)Cc2noc(n2)C2CC2)CCC1=O)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)22-12-18(6-5-16(22)23)7-9-21(10-8-18)11-15-19-17(24-20-15)14-3-4-14/h13-14H,3-12H2,1-2H3
• InChIKey: BEIQSIHWQMWBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-isopropyl-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): 0.96621007
• LogD (pH = 7.4): 1.8127012
• Log P: 1.8474531
• 摩尔折射率: 92.8969 cm^3
• 极化性: 35.390114 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: 1.07
• LOG S: -2.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4