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

• ChemBase编号: 644383
• 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)Cc1nc(nn1C)C
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)Cc1nc(nn1C)C
• InChI: InChI=1S/C16H26N6O3/c1-12-18-13(20(2)19-12)11-21-14(23)16(5-7-17-8-6-16)22(15(21)24)9-4-10-25-3/h17H,4-11H2,1-3H3
• InChIKey: KHUYLWSUQMUGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(3-methoxypropyl)-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): -4.4388657
• LogD (pH = 7.4): -3.6429257
• Log P: -1.099892
• 摩尔折射率: 103.5861 cm^3
• 极化性: 35.14476 Å^3
• 极化表面积: 92.59 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: 1
• Log P: -0.91
• LOG S: -2.29
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6