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

• ChemBase编号: 564557
• 分子式: C12H21N3O5S
• 平均质量: 319.37724
• 单一同位素质量: 319.12019179
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CN(CC(=O)NC2CC2)CC1)C
• Canonical SMILES: O=C(NC1CC1)CN1CCN(CC(C1)C(=O)O)S(=O)(=O)C
• InChI: InChI=1S/C12H21N3O5S/c1-21(19,20)15-5-4-14(6-9(7-15)12(17)18)8-11(16)13-10-2-3-10/h9-10H,2-8H2,1H3,(H,13,16)(H,17,18)
• InChIKey: PONNQDANJCNRHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0844152
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.704051
• LogD (pH = 7.4): -5.4266706
• Log P: -4.677515
• 摩尔折射率: 74.766 cm^3
• 极化性: 30.120867 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: -0.47
• LOG S: -2.44
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4