1-(2-cyclopropylacetyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 843950
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)CC2CC2)CC(C(=O)O)CN(Cc2ncccn2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)CC1CC1)Cc1ncccn1
• InChI: InChI=1S/C16H22N4O3/c21-15(8-12-2-3-12)20-7-6-19(9-13(10-20)16(22)23)11-14-17-4-1-5-18-14/h1,4-5,12-13H,2-3,6-11H2,(H,22,23)
• InChIKey: GVQGHOWIGHIRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropylacetyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(2-cyclopropylacetyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(cyclopropylacetyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0588434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.027029
• LogD (pH = 7.4): -3.1693623
• Log P: -1.8765978
• 摩尔折射率: 83.9122 cm^3
• 极化性: 32.47493 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.91
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5