1-(oxan-4-yl)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 653613
• 分子式: C15H23N5O4
• 平均质量: 337.37422
• 单一同位素质量: 337.17500424
• SMILES: N1(C(=O)Cn2ncnc2)CC(C(=O)O)CN(CC1)C1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC(C1)C(=O)O)C1CCOCC1)Cn1ncnc1
• InChI: InChI=1S/C15H23N5O4/c21-14(9-20-11-16-10-17-20)19-4-3-18(7-12(8-19)15(22)23)13-1-5-24-6-2-13/h10-13H,1-9H2,(H,22,23)
• InChIKey: FXCBFZWIHIZKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(oxan-4-yl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(tetrahydro-2H-pyran-4-yl)-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1700795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.4229817
• LogD (pH = 7.4): -4.430081
• Log P: -4.422054
• 摩尔折射率: 97.2022 cm^3
• 极化性: 32.81086 Å^3
• 极化表面积: 100.79 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: 7
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.19
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4