1-[(2-aminopyridin-3-yl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 576077
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1c(onc1C)CN1CC(C(=O)O)CN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Cc1noc(n1)CN1CCN(CC(C1)C(=O)O)Cc1cccnc1N
• InChI: InChI=1S/C16H22N6O3/c1-11-19-14(25-20-11)10-22-6-5-21(8-13(9-22)16(23)24)7-12-3-2-4-18-15(12)17/h2-4,13H,5-10H2,1H3,(H2,17,18)(H,23,24)
• InChIKey: JEYSASCALSEQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5442724
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.7580116
• LogD (pH = 7.4): -2.7033527
• Log P: -2.674075
• 摩尔折射率: 93.5288 cm^3
• 极化性: 34.67339 Å^3
• 极化表面积: 121.61 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: 8
• 质子供体: 2
• Log P: -0.51
• LOG S: -3.36
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 5