1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 410350
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(C(=O)O)CNCC1
• Canonical SMILES: CN(CC(=O)N1CCNCC(C1)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C15H22N4O3/c1-18(9-12-2-4-16-5-3-12)11-14(20)19-7-6-17-8-13(10-19)15(21)22/h2-5,13,17H,6-11H2,1H3,(H,21,22)
• InChIKey: UCPJEJFEDFAHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1,4-diazepane-6-carboxylic acid
• 别名: 1-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0108805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.890896
• LogD (pH = 7.4): -3.6531293
• Log P: -3.6446857
• 摩尔折射率: 81.7403 cm^3
• 极化性: 31.91341 Å^3
• 极化表面积: 85.77 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: -0.47
• LOG S: -1.04
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5