1-(oxan-4-yl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 768682
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: C1(C(=O)O)CN(C2CCOCC2)CCN(C1)Cc1nn[nH]c1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C1CCOCC1)Cc1nn[nH]c1
• InChI: InChI=1S/C14H23N5O3/c20-14(21)11-8-18(10-12-7-15-17-16-12)3-4-19(9-11)13-1-5-22-6-2-13/h7,11,13H,1-6,8-10H2,(H,20,21)(H,15,16,17)
• InChIKey: CCASOLYYCFTLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(oxan-4-yl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(tetrahydro-2H-pyran-4-yl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4753652
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.349375
• LogD (pH = 7.4): -3.3600838
• Log P: -3.340917
• 摩尔折射率: 81.4894 cm^3
• 极化性: 31.225075 Å^3
• 极化表面积: 94.58 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: 2
• Log P: 0.92
• LOG S: -4.31
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 4