8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 397468
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(nnc(o1)CN1CCC2(CN(C(=O)C2)CCCOC)CC1)C1CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C18H28N4O3/c1-24-10-2-7-22-13-18(11-16(22)23)5-8-21(9-6-18)12-15-19-20-17(25-15)14-3-4-14/h14H,2-13H2,1H3
• InChIKey: JZDBNAXTXCLHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1440563
• LogD (pH = 7.4): -0.8089169
• Log P: -0.6749314
• 摩尔折射率: 95.1632 cm^3
• 极化性: 36.109943 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.21
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7