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

• ChemBase编号: 792631
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(onc1C)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2onc(n2)C)CCC1=O
• InChI: InChI=1S/C17H28N4O3/c1-14-18-15(24-19-14)12-20-9-6-17(7-10-20)5-4-16(22)21(13-17)8-3-11-23-2/h3-13H2,1-2H3
• InChIKey: LKNOWJWGDXURMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(3-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3112576
• LogD (pH = 7.4): 0.13884215
• Log P: 0.32596698
• 摩尔折射率: 92.2392 cm^3
• 极化性: 34.99439 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: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.03
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6