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

• ChemBase编号: 474660
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)Cc1n(cnn1)C(C)C
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)Cc1nncn1C(C)C
• InChI: InChI=1S/C17H28N6O3/c1-13(2)22-12-19-20-14(22)11-21-15(24)17(5-7-18-8-6-17)23(16(21)25)9-4-10-26-3/h12-13,18H,4-11H2,1-3H3
• InChIKey: MFICZSBCZNQAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(4-isopropyl-4H-1,2,4-triazol-3-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): -4.621628
• LogD (pH = 7.4): -3.9237945
• Log P: -1.4022019
• 摩尔折射率: 98.1193 cm^3
• 极化性: 37.058235 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: -0.29
• LOG S: -2.92
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7