1-[(2-methoxyethyl)carbamoyl]-4-(pyrazin-2-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 494988
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: N1(C(=O)NCCOC)CC(C(=O)O)CN(c2nccnc2)CC1
• Canonical SMILES: COCCNC(=O)N1CCN(CC(C1)C(=O)O)c1cnccn1
• InChI: InChI=1S/C14H21N5O4/c1-23-7-4-17-14(22)19-6-5-18(9-11(10-19)13(20)21)12-8-15-2-3-16-12/h2-3,8,11H,4-7,9-10H2,1H3,(H,17,22)(H,20,21)
• InChIKey: OYQCQIPBWFVKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyethyl)carbamoyl]-4-(pyrazin-2-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(2-methoxyethyl)carbamoyl]-4-(pyrazin-2-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-{[(2-methoxyethyl)amino]carbonyl}-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7391758
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9436204
• LogD (pH = 7.4): -4.4676266
• Log P: -1.2828273
• 摩尔折射率: 82.2654 cm^3
• 极化性: 31.059092 Å^3
• 极化表面积: 107.89 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: 2
• Log P: -0.87
• LOG S: -2.12
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 5