2-{2-oxo-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 758257
• 分子式: C15H21N5O5
• 平均质量: 351.35774
• 单一同位素质量: 351.1542688
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCn1ncnc1)CC2)CC(=O)O
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)O2)CC(=O)O)CCCn1ncnc1
• InChI: InChI=1S/C15H21N5O5/c21-12(2-1-5-20-11-16-10-17-20)18-6-3-15(4-7-18)9-19(8-13(22)23)14(24)25-15/h10-11H,1-9H2,(H,22,23)
• InChIKey: ZWDCUGSYNLKHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {2-oxo-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: {2-oxo-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5554938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.498763
• LogD (pH = 7.4): -4.9035516
• Log P: -1.7192678
• 摩尔折射率: 96.6412 cm^3
• 极化性: 32.59623 Å^3
• 极化表面积: 117.86 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: 7
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.41
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 6