1-[(ethylcarbamoyl)methyl]-4-methanesulfonyl-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 824780
• 分子式: C11H21N3O5S
• 平均质量: 307.36654
• 单一同位素质量: 307.12019179
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CN(CC(=O)NCC)CC1)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC(C1)C(=O)O)S(=O)(=O)C
• InChI: InChI=1S/C11H21N3O5S/c1-3-12-10(15)8-13-4-5-14(20(2,18)19)7-9(6-13)11(16)17/h9H,3-8H2,1-2H3,(H,12,15)(H,16,17)
• InChIKey: AEDOYOVQPGKFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(ethylcarbamoyl)methyl]-4-methanesulfonyl-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(ethylcarbamoyl)methyl]-4-methanesulfonyl-1,4-diazepane-6-carboxylic acid
• 别名: 1-[2-(ethylamino)-2-oxoethyl]-4-(methylsulfonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1197934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.77802
• LogD (pH = 7.4): -5.5317225
• Log P: -4.748951
• 摩尔折射率: 72.3034 cm^3
• 极化性: 29.005249 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.5
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4