1-(3-methoxypropyl)-3-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 768309
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)CCn1c(nnc1)C
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)CCn1cnnc1C
• InChI: InChI=1S/C16H26N6O3/c1-13-19-18-12-20(13)9-10-21-14(23)16(4-6-17-7-5-16)22(15(21)24)8-3-11-25-2/h12,17H,3-11H2,1-2H3
• InChIKey: SSTBJDRSCQLZBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.2689047
• LogD (pH = 7.4): -4.5700445
• Log P: -2.0484388
• 摩尔折射率: 93.542 cm^3
• 极化性: 35.23298 Å^3
• 极化表面积: 92.59 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: 1
• Log P: -1.17
• LOG S: -2.07
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7