2-[4-(3-cyanopyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 507495
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: N1(c2c(C#N)cccn2)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC(C1)O)CC(=O)O
• InChI: InChI=1S/C13H16N4O3/c14-6-10-2-1-3-15-13(10)17-5-4-16(9-12(19)20)7-11(18)8-17/h1-3,11,18H,4-5,7-9H2,(H,19,20)
• InChIKey: NAXIUUPMDUVVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyanopyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: [4-(3-cyanopyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
• 别名: [4-(3-cyanopyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.6555041
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7209291
• LogD (pH = 7.4): -2.7484503
• Log P: -2.7209785
• 摩尔折射率: 72.462 cm^3
• 极化性: 27.292007 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.5
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3