8-cyclopropanecarbonyl-2-[2-(1H-1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 378822
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: N1(C(=O)Cn2ncnc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)Cn1ncnc1
• InChI: InChI=1S/C17H23N5O4/c23-14(8-21-11-18-10-19-21)22-9-17(7-13(22)16(25)26)3-5-20(6-4-17)15(24)12-1-2-12/h10-13H,1-9H2,(H,25,26)
• InChIKey: BTPUZHXVAOIUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[2-(1H-1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-(1H-1,2,4-triazol-1-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.418435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1921332
• LogD (pH = 7.4): -4.4880805
• Log P: -1.3019668
• 摩尔折射率: 102.2716 cm^3
• 极化性: 34.778847 Å^3
• 极化表面积: 108.63 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: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.94
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 4