2-acetyl-8-[3-(1H-imidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 510783
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)CCn1cncc1)CC2)C(=O)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)CCn1ccnc1
• InChI: InChI=1S/C17H24N4O4/c1-13(22)21-11-17(10-14(21)16(24)25)3-7-20(8-4-17)15(23)2-6-19-9-5-18-12-19/h5,9,12,14H,2-4,6-8,10-11H2,1H3,(H,24,25)
• InChIKey: ZLDLILHACYVUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[3-(1H-imidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[3-(imidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[3-(1H-imidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8208811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0898876
• LogD (pH = 7.4): -2.7791462
• Log P: -2.0630212
• 摩尔折射率: 89.3458 cm^3
• 极化性: 34.499336 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.09
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4