1-(3-methoxypropyl)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 719642
• 分子式: C15H23N5O4
• 平均质量: 337.37422
• 单一同位素质量: 337.17500424
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)Cc1nonc1C
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)Cc1nonc1C
• InChI: InChI=1S/C15H23N5O4/c1-11-12(18-24-17-11)10-19-13(21)15(4-6-16-7-5-15)20(14(19)22)8-3-9-23-2/h16H,3-10H2,1-2H3
• InChIKey: HXGWTLPAUHRMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.26

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.8111334
• LogD (pH = 7.4): -4.1134095
• Log P: -1.5918183
• 摩尔折射率: 85.9971 cm^3
• 极化性: 32.626923 Å^3
• 极化表面积: 100.8 Å^2