8-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 831307
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(noc1C1CC1)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2noc(n2)C2CC2)CCC1=O
• InChI: InChI=1S/C18H28N4O3/c1-24-11-3-10-21-12-18(8-6-15(21)23)7-2-9-22(13-18)17-19-16(25-20-17)14-4-5-14/h14H,2-13H2,1H3
• InChIKey: GSQZSIALECIWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3943961
• LogD (pH = 7.4): 1.3943974
• Log P: 1.3943975
• 摩尔折射率: 95.8056 cm^3
• 极化性: 35.732883 Å^3
• 极化表面积: 71.7 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: -0.15
• LOG S: -2.92
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6